(5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H44O3 — CID 90121346

About (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90121346) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 90121346
• Molecular Formula: C29H44O3
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.33
• IUPAC Name: (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(C(C)/C=C/CC(O)(CC)CC)=CCC23)CC(O)CC1O
• InChI: InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,10,12-14,20,24,26-27,30-32H,4,6-7,9,11,15-19H2,1-3,5H3/b10-8+,22-12+,23-13-
• InChIKey: KUPUXJOGCLFHRZ-KVRYQPNLSA-N
• XLogP: 6.18
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90121346) is (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)/C=C/CC(O)(CC)CC)=CCC23)CC(O)CC1O.

What is the InChIKey of (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is KUPUXJOGCLFHRZ-KVRYQPNLSA-N. The full InChI is InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,10,12-14,20,24,26-27,30-32H,4,6-7,9,11,15-19H2,1-3,5H3/b10-8+,22-12+,23-13-.

What are the key properties of (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

(5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 440.67 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90121346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).