(5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol

C29H48O4 — CID 130344023

About (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol

(5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol (PubChem CID 130344023) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
• PubChem CID: 130344023
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC(OCCCO)C(O)C/C1=C\C=C1/CCCC2(C)C(CCCCC(C)(C)O)CCC12
• InChI: InChI=1S/C29H48O4/c1-21-19-27(33-18-8-17-30)26(31)20-23(21)12-11-22-9-7-16-29(4)24(13-14-25(22)29)10-5-6-15-28(2,3)32/h11-12,24-27,30-32H,1,5-10,13-20H2,2-4H3/b22-11+,23-12+
• InChIKey: VXHBLEFXQPEEBM-LCHFAGMQSA-N
• XLogP: 5.87
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?

The IUPAC name of (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol (CID 130344023) is (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol is C=C1CC(OCCCO)C(O)C/C1=C\C=C1/CCCC2(C)C(CCCCC(C)(C)O)CCC12.

What is the InChIKey of (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?

The InChIKey is VXHBLEFXQPEEBM-LCHFAGMQSA-N. The full InChI is InChI=1S/C29H48O4/c1-21-19-27(33-18-8-17-30)26(31)20-23(21)12-11-22-9-7-16-29(4)24(13-14-25(22)29)10-5-6-15-28(2,3)32/h11-12,24-27,30-32H,1,5-10,13-20H2,2-4H3/b22-11+,23-12+.

What are the key properties of (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?

(5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol has a molecular weight of 460.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 130344023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).