1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol

C14H24O — CID 134889542

IUPAC1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol
SMILESC=CC(O)C[C@]1(C)CCC(C)(C)[C@@H]1C=C
InChIInChI=1S/C14H24O/c1-6-11(15)10-14(5)9-8-13(3,4)12(14)7-2/h6-7,11-12,15H,1-2,8-10H2,3-5H3/t11?,12-,14-/m0/s1
InChIKeyXTFANFRDXNAWCF-WGIUUAEBSA-N
MW208.34 g/mol
LogP3.55
Rot. Bonds4

About 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol

1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol (PubChem CID 134889542) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol.

Molecular Properties

Compound Name1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol
PubChem CID134889542
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol
SMILESC=CC(O)C[C@]1(C)CCC(C)(C)[C@@H]1C=C
InChIInChI=1S/C14H24O/c1-6-11(15)10-14(5)9-8-13(3,4)12(14)7-2/h6-7,11-12,15H,1-2,8-10H2,3-5H3/t11?,12-,14-/m0/s1
InChIKeyXTFANFRDXNAWCF-WGIUUAEBSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-ol
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CID 10331156
1-(2-Hydroxypropan-2-yl)-3a-methyl-6,10-bis(methylene)tetradecahydrocyclopenta[11]annulene-5,9-diol
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CID 50909827
(1S,3aS,5S,9E,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
CID 16091539
(1R,3R,5R)-8-methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-3-ol
CID 15109138
(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol
CID 101385924
Chokol B
CID 181329
[(1R,3R)-2,2,3-trimethyl-4-methylidenecyclopentyl]methanol
CID 10920731
US20230312476, Example 8
CID 169429086
((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
CID 91714964
(1R,4R,5R,9R)-1-methyl-8-methylidene-4-propan-2-ylspiro[4.5]decan-9-ol
CID 145953166

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol?
The IUPAC name of 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol (CID 134889542) is 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol.
What is the SMILES notation for 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol?
The canonical SMILES for 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol is C=CC(O)C[C@]1(C)CCC(C)(C)[C@@H]1C=C.
What is the InChIKey of 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol?
The InChIKey is XTFANFRDXNAWCF-WGIUUAEBSA-N. The full InChI is InChI=1S/C14H24O/c1-6-11(15)10-14(5)9-8-13(3,4)12(14)7-2/h6-7,11-12,15H,1-2,8-10H2,3-5H3/t11?,12-,14-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol?
1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol has a molecular weight of 208.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclopentyl]but-3-en-2-ol is sourced from PubChem (CID 134889542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).