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

C14H26O — CID 6575427

IUPAC(3S)-1-[(1R,2S)-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+/m0/s1
InChIKeySUQHUQJFQPNSCG-MELADBBJSA-N
MW210.36 g/mol
LogP3.92
Rot. Bonds4

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

(3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol (PubChem CID 6575427) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
PubChem CID6575427
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(3S)-1-[(1R,2S)-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+/m0/s1
InChIKeySUQHUQJFQPNSCG-MELADBBJSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
The IUPAC name of (3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol (CID 6575427) is (3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol.
What is the SMILES notation for (3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
The canonical SMILES for (3S)-1-[(1R,2S)-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-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
The InChIKey is SUQHUQJFQPNSCG-MELADBBJSA-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+/m0/s1.
What are the key properties of (3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol?
(3S)-1-[(1R,2S)-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-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol is sourced from PubChem (CID 6575427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).