acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C64H94O11 — CID 160891491

About acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 160891491) has the molecular formula C64H94O11 and a molecular weight of 1039.44 g/mol. Its IUPAC name is acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 160891491
• Molecular Formula: C64H94O11
• Molecular Weight: 1039.44 g/mol
• Exact Mass: 1038.68
• IUPAC Name: acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CCC23)CC(O)C[C@@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CCC23)CC(OC(C)=O)C[C@@H]1OC(C)=O.CC(=O)OC(C)=O
• InChI: InChI=1S/C32H46O5.C28H42O3.C4H6O3/c1-21-25(19-26(36-22(2)33)20-28(21)37-23(3)34)11-10-24-9-7-15-31(6)27(24)12-13-29(31)32(17-18-32)16-8-14-30(4,5)35;1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31;1-3(5)7-4(2)6/h10-11,13,26-28,35H,1,7-9,12,14-20H2,2-6H3;8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3;1-2H3/b24-10+,25-11-;20-8+,21-9-;/t26?,27?,28-,31-;22?,23?,24-,27-;/m00./s1
• InChIKey: SOIDUKMTXUBOAZ-SXSJLFOASA-N
• XLogP: 12.78
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.44
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 160891491) is acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CCC23)CC(O)C[C@@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CCC23)CC(OC(C)=O)C[C@@H]1OC(C)=O.CC(=O)OC(C)=O.

What is the InChIKey of acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is SOIDUKMTXUBOAZ-SXSJLFOASA-N. The full InChI is InChI=1S/C32H46O5.C28H42O3.C4H6O3/c1-21-25(19-26(36-22(2)33)20-28(21)37-23(3)34)11-10-24-9-7-15-31(6)27(24)12-13-29(31)32(17-18-32)16-8-14-30(4,5)35;1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31;1-3(5)7-4(2)6/h10-11,13,26-28,35H,1,7-9,12,14-20H2,2-6H3;8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3;1-2H3/b24-10+,25-11-;20-8+,21-9-;/t26?,27?,28-,31-;22?,23?,24-,27-;/m00./s1.

What are the key properties of acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 1039.44 g/mol, XLogP of 12.78, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 160891491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).