(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C26H42O2S — CID 143286963

About (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 143286963) has the molecular formula C26H42O2S and a molecular weight of 418.69 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 143286963
• Molecular Formula: C26H42O2S
• Molecular Weight: 418.69 g/mol
• Exact Mass: 418.29
• IUPAC Name: (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: CCC(O)(CC)CCSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
• InChI: InChI=1S/C26H42O2S/c1-4-26(28,5-2)16-17-29-19-22-13-14-24-21(9-7-15-25(22,24)3)12-11-20-8-6-10-23(27)18-20/h11-13,23-24,27-28H,4-10,14-19H2,1-3H3/b20-11-,21-12+
• InChIKey: LDXLAUULPMIQAC-WELBJSHPSA-N
• XLogP: 6.59
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The IUPAC name of (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 143286963) is (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

What is the SMILES notation for (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The canonical SMILES for (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CCC(O)(CC)CCSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C.

What is the InChIKey of (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The InChIKey is LDXLAUULPMIQAC-WELBJSHPSA-N. The full InChI is InChI=1S/C26H42O2S/c1-4-26(28,5-2)16-17-29-19-22-13-14-24-21(9-7-15-25(22,24)3)12-11-20-8-6-10-23(27)18-20/h11-13,23-24,27-28H,4-10,14-19H2,1-3H3/b20-11-,21-12+.

What are the key properties of (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 418.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 143286963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).