(1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol

C12H22O2 — CID 90925683

IUPAC(1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@]1(C)CCC[C@H]1[C@H](C)O
InChIInChI=1S/C12H22O2/c1-4-6-11(14)12(3)8-5-7-10(12)9(2)13/h4,9-11,13-14H,1,5-8H2,2-3H3/t9-,10-,11-,12-/m0/s1
InChIKeyNMHFQPHEQNPVJQ-BJDJZHNGSA-N
MW198.31 g/mol
LogP2.11
Rot. Bonds4

About (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol

(1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol (PubChem CID 90925683) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol
PubChem CID90925683
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@]1(C)CCC[C@H]1[C@H](C)O
InChIInChI=1S/C12H22O2/c1-4-6-11(14)12(3)8-5-7-10(12)9(2)13/h4,9-11,13-14H,1,5-8H2,2-3H3/t9-,10-,11-,12-/m0/s1
InChIKeyNMHFQPHEQNPVJQ-BJDJZHNGSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R,10R)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-7-en-10-ol
CID 15894372
(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
CID 162896180
(1R,3aR,4E,6S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
CID 162896183
(1R,2R)-2-(1,2-Dimethyl-3-methylenecyclopentyl)ethanol
CID 162420337
2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]ethan-1-ol
CID 162420349
Clavurol C
CID 171119634
6,10-Dimethylundec-1-en-4-ol
CID 14400174
6,8,8-Trimethylnon-1-en-4-ol
CID 88756750
gamma-Campholenal
CID 14593276
(3R,4R,7S,8S)-4,7-bis(ethenyl)decane-3,8-diol
CID 10443713
(3S,4S,5S,6R,7R,8R)-3,5,6,8-tetramethyldeca-1,9-diene-4,7-diol
CID 10857159
(1R,4S,5R,10S)-4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-10-ol
CID 10977512

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol (CID 90925683) is (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol is C=CC[C@H](O)[C@@]1(C)CCC[C@H]1[C@H](C)O.
What is the InChIKey of (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol?
The InChIKey is NMHFQPHEQNPVJQ-BJDJZHNGSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-11(14)12(3)8-5-7-10(12)9(2)13/h4,9-11,13-14H,1,5-8H2,2-3H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol?
(1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2R)-2-[(1S)-1-hydroxyethyl]-1-methylcyclopentyl]but-3-en-1-ol is sourced from PubChem (CID 90925683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).