(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol

C14H26O — CID 7061313

IUPAC(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
SMILESCC[C@H](O)CC[C@]1(C)CCC(C)=C[C@H]1C
InChIInChI=1S/C14H26O/c1-5-13(15)7-9-14(4)8-6-11(2)10-12(14)3/h10,12-13,15H,5-9H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeySUQHUQJFQPNSCG-RDBSUJKOSA-N
MW210.36 g/mol
LogP3.92
Rot. Bonds4

About (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol

(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol (PubChem CID 7061313) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
PubChem CID7061313
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
SMILESCC[C@H](O)CC[C@]1(C)CCC(C)=C[C@H]1C
InChIInChI=1S/C14H26O/c1-5-13(15)7-9-14(4)8-6-11(2)10-12(14)3/h10,12-13,15H,5-9H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeySUQHUQJFQPNSCG-RDBSUJKOSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.92
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

(3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
CID 6575427
1-(3a,6-dimethyl-2,3,4,5,5a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl)pentan-3-ol
CID 143166298
(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 140538313
7-[3-[3-(5-hydroxyheptyl)cyclopenten-1-yl]cyclopent-2-en-1-yl]heptan-3-ol
CID 57192812
tetradecane-3,6,9,12-tetrol
CID 57081340
[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
CID 163025248
undecane-3,6,9-triol
CID 57025994
2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
CID 121237537
1-(3-ethylpentyl)-1,2-dimethylcyclopropane
CID 123883957
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)hexan-3-ol
CID 106802440
8-cyclopent-3-en-1-yloctan-3-ol
CID 142087297
(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
CID 163826535

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
The IUPAC name of (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol (CID 7061313) is (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol.
What is the SMILES notation for (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
The canonical SMILES for (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol is CC[C@H](O)CC[C@]1(C)CCC(C)=C[C@H]1C.
What is the InChIKey of (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
The InChIKey is SUQHUQJFQPNSCG-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H26O/c1-5-13(15)7-9-14(4)8-6-11(2)10-12(14)3/h10,12-13,15H,5-9H2,1-4H3/t12-,13+,14+/m1/s1.
What are the key properties of (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol has a molecular weight of 210.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol is sourced from PubChem (CID 7061313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).