trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C25H36O3 — CID 118101162

IUPACtrans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C(/CC)c2cccc(CCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C25H36O3/c1-5-20(12-13-21-16-23(26)17-24(27)18(21)2)22-11-8-10-19(15-22)9-6-7-14-25(3,4)28/h8,10-13,15,23-24,26-28H,2,5-7,9,14,16-17H2,1,3-4H3/b20-12+,21-13-/t23-,24+/m1/s1
InChIKeyZIUMXSAEMQMINR-NMTNPHOBSA-N
MW384.56 g/mol
LogP4.96
Rot. Bonds8

About trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 118101162) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID118101162
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Nametrans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C(/CC)c2cccc(CCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C25H36O3/c1-5-20(12-13-21-16-23(26)17-24(27)18(21)2)22-11-8-10-19(15-22)9-6-7-14-25(3,4)28/h8,10-13,15,23-24,26-28H,2,5-7,9,14,16-17H2,1,3-4H3/b20-12+,21-13-/t23-,24+/m1/s1
InChIKeyZIUMXSAEMQMINR-NMTNPHOBSA-N
XLogP4.96
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 118101162) is trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C(/CC)c2cccc(CCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ZIUMXSAEMQMINR-NMTNPHOBSA-N. The full InChI is InChI=1S/C25H36O3/c1-5-20(12-13-21-16-23(26)17-24(27)18(21)2)22-11-8-10-19(15-22)9-6-7-14-25(3,4)28/h8,10-13,15,23-24,26-28H,2,5-7,9,14,16-17H2,1,3-4H3/b20-12+,21-13-/t23-,24+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 384.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 118101162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).