(1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C20H32O — CID 88972295

IUPAC(1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@H](C)[C@H]1CCCC
InChIInChI=1S/C20H32O/c1-4-5-9-20-16(3)7-6-8-17(20)11-12-18-14-19(21)13-10-15(18)2/h11-12,16,19-21H,2,4-10,13-14H2,1,3H3/b17-11+,18-12-/t16-,19+,20-/m1/s1
InChIKeyXFWXZNRZPFQPAU-HWGQUELTSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds4

About (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 88972295) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID88972295
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@H](C)[C@H]1CCCC
InChIInChI=1S/C20H32O/c1-4-5-9-20-16(3)7-6-8-17(20)11-12-18-14-19(21)13-10-15(18)2/h11-12,16,19-21H,2,4-10,13-14H2,1,3H3/b17-11+,18-12-/t16-,19+,20-/m1/s1
InChIKeyXFWXZNRZPFQPAU-HWGQUELTSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3E)-3-(2-cyclohexylideneethylidene)-4-methylidenecyclohexan-1-ol
CID 171377836
(1R,3Z)-4-methylidene-3-propylidenecyclohexan-1-ol
CID 88974948
(3Z)-4-methylidene-3-prop-2-enylidenecyclohexan-1-ol
CID 59883732
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 170694557
1-[(1R,3aS,4E,7aS)-1-hydroxy-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethanone
CID 87308885
(1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate
CID 159703422
(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 155271188
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyethanone
CID 87827674
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 87646473
1-[(1S,3aR,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 6439731
(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 88972295) is (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@H](C)[C@H]1CCCC.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is XFWXZNRZPFQPAU-HWGQUELTSA-N. The full InChI is InChI=1S/C20H32O/c1-4-5-9-20-16(3)7-6-8-17(20)11-12-18-14-19(21)13-10-15(18)2/h11-12,16,19-21H,2,4-10,13-14H2,1,3H3/b17-11+,18-12-/t16-,19+,20-/m1/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(2R,3R)-2-butyl-3-methylcyclohexylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 88972295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).