10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

C23H42O3S — CID 178071905

IUPAC10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCC(C)C1C=CC(C)(SCCC(=O)OCCCCCCCCCCO)CC1
InChIInChI=1S/C23H42O3S/c1-20(2)21-12-15-23(3,16-13-21)27-19-14-22(25)26-18-11-9-7-5-4-6-8-10-17-24/h12,15,20-21,24H,4-11,13-14,16-19H2,1-3H3
InChIKeyPDCSZDCZULDUOM-UHFFFAOYSA-N
MW398.65 g/mol
LogP6.15
Rot. Bonds15

About 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (PubChem CID 178071905) has the molecular formula C23H42O3S and a molecular weight of 398.65 g/mol. Its IUPAC name is 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Name10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
PubChem CID178071905
Molecular FormulaC23H42O3S
Molecular Weight398.65 g/mol
Exact Mass398.29
IUPAC Name10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCC(C)C1C=CC(C)(SCCC(=O)OCCCCCCCCCCO)CC1
InChIInChI=1S/C23H42O3S/c1-20(2)21-12-15-23(3,16-13-21)27-19-14-22(25)26-18-11-9-7-5-4-6-8-10-17-24/h12,15,20-21,24H,4-11,13-14,16-19H2,1-3H3
InChIKeyPDCSZDCZULDUOM-UHFFFAOYSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 56.15
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

6-methylheptyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071866
butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071898
10-hydroxydecyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571450
10-hydroxydecyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071850
6-hydroxyhexyl 4-methylpentanoate
CID 87401580
5-hydroxypentyl 5-methylhexanoate
CID 87401154
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate
CID 178071863
9-hydroxynonyl nonanoate
CID 171474972

Frequently Asked Questions

What is the IUPAC name of 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The IUPAC name of 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (CID 178071905) is 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The canonical SMILES for 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is CC(C)C1C=CC(C)(SCCC(=O)OCCCCCCCCCCO)CC1.
What is the InChIKey of 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The InChIKey is PDCSZDCZULDUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3S/c1-20(2)21-12-15-23(3,16-13-21)27-19-14-22(25)26-18-11-9-7-5-4-6-8-10-17-24/h12,15,20-21,24H,4-11,13-14,16-19H2,1-3H3.
What are the key properties of 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate has a molecular weight of 398.65 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 178071905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).