4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

C17H30O3S — CID 176571437

IUPAC4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCC1=CC(SCCC(=O)OCCCCO)C(C(C)C)CC1
InChIInChI=1S/C17H30O3S/c1-13(2)15-7-6-14(3)12-16(15)21-11-8-17(19)20-10-5-4-9-18/h12-13,15-16,18H,4-11H2,1-3H3
InChIKeyKHGXDSPKOZJRSF-UHFFFAOYSA-N
MW314.49 g/mol
LogP3.81
Rot. Bonds9

About 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (PubChem CID 176571437) has the molecular formula C17H30O3S and a molecular weight of 314.49 g/mol. Its IUPAC name is 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Name4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
PubChem CID176571437
Molecular FormulaC17H30O3S
Molecular Weight314.49 g/mol
Exact Mass314.19
IUPAC Name4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCC1=CC(SCCC(=O)OCCCCO)C(C(C)C)CC1
InChIInChI=1S/C17H30O3S/c1-13(2)15-7-6-14(3)12-16(15)21-11-8-17(19)20-10-5-4-9-18/h12-13,15-16,18H,4-11H2,1-3H3
InChIKeyKHGXDSPKOZJRSF-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-(2-hydroxyethylsulfanyl)acetate
CID 145958470
methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10539157
methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10707364
14-(2-Acetyloxyethylsulfanyl)-5,9,13-trimethyltetradeca-4,8-dienoic acid
CID 53897399
3-[2-(4-Methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
CID 149456940
2-(3-Methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoic acid
CID 176156233
3-(4-Methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoic acid
CID 176156234
Butyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176156236
2-[2-(4-Methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
CID 176156299
2-(4-Methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoic acid
CID 176156301
10-Hydroxydecyl 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoate
CID 176156443
3-(3-Methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoic acid
CID 176156446

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The IUPAC name of 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (CID 176571437) is 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The canonical SMILES for 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is CC1=CC(SCCC(=O)OCCCCO)C(C(C)C)CC1.
What is the InChIKey of 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The InChIKey is KHGXDSPKOZJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3S/c1-13(2)15-7-6-14(3)12-16(15)21-11-8-17(19)20-10-5-4-9-18/h12-13,15-16,18H,4-11H2,1-3H3.
What are the key properties of 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate has a molecular weight of 314.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 176571437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).