trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C26H38O3 — CID 91799374

IUPACtrans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1
InChIKeyBQVXPWDQMUNMLU-FIKMVKLPSA-N
MW398.59 g/mol
LogP5.35
Rot. Bonds9

About trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91799374) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID91799374
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Nametrans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1
InChIKeyBQVXPWDQMUNMLU-FIKMVKLPSA-N
XLogP5.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.35
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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Related Compounds

trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 118101162
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
CID 122552431
3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol
CID 123946180
trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 140746042
2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol
CID 157359660
[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane
CID 158607350
2-methyl-8-(3-methylphenyl)octan-2-ol
CID 143822225
7-[3-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024363
1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane
CID 160995452
7-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024325
4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol
CID 57119515
2-methyl-6-phenylhexan-2-ol
CID 12716611

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 91799374) is trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(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-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is BQVXPWDQMUNMLU-FIKMVKLPSA-N. The full InChI is InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 398.59 g/mol, XLogP of 5.35, 9 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-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91799374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).