(1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol

C31H54O4 — CID 142025446

About (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol

(1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol (PubChem CID 142025446) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 142025446
• Molecular Formula: C31H54O4
• Molecular Weight: 490.77 g/mol
• Exact Mass: 490.40
• IUPAC Name: (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCCC(C)C([C@@H](C)OCCCC(O)(CC)CC)CCC2C)C[C@H](O)C(C)C1O
• InChI: InChI=1S/C31H54O4/c1-8-31(34,9-2)18-11-19-35-25(7)28-17-14-21(3)26(13-10-12-22(28)4)15-16-27-20-29(32)24(6)30(33)23(27)5/h15-16,21-22,24-25,28-30,32-34H,5,8-14,17-20H2,1-4,6-7H3/b26-15+,27-16-/t21?,22?,24?,25-,28?,29+,30?/m1/s1
• InChIKey: ANGCEWPINLILBI-GDPBRQOLSA-N
• XLogP: 6.75
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.77
LogP ≤ 5	6.75
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 (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol (CID 142025446) is (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCCC(C)C([C@@H](C)OCCCC(O)(CC)CC)CCC2C)C[C@H](O)C(C)C1O.

What is the InChIKey of (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

The InChIKey is ANGCEWPINLILBI-GDPBRQOLSA-N. The full InChI is InChI=1S/C31H54O4/c1-8-31(34,9-2)18-11-19-35-25(7)28-17-14-21(3)26(13-10-12-22(28)4)15-16-27-20-29(32)24(6)30(33)23(27)5/h15-16,21-22,24-25,28-30,32-34H,5,8-14,17-20H2,1-4,6-7H3/b26-15+,27-16-/t21?,22?,24?,25-,28?,29+,30?/m1/s1.

What are the key properties of (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

(1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol has a molecular weight of 490.77 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 142025446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).