10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate

C23H42O3S — CID 178071863

IUPAC10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate
SMILESCC(C)=C1CCC(C)C(SCCC(=O)OCCCCCCCCCCO)C1
InChIInChI=1S/C23H42O3S/c1-19(2)21-13-12-20(3)22(18-21)27-17-14-23(25)26-16-11-9-7-5-4-6-8-10-15-24/h20,22,24H,4-18H2,1-3H3
InChIKeyOXBXEBUGCVAXIV-UHFFFAOYSA-N
MW398.65 g/mol
LogP6.29
Rot. Bonds14

About 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate

10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate (PubChem CID 178071863) has the molecular formula C23H42O3S and a molecular weight of 398.65 g/mol. Its IUPAC name is 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Name10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate
PubChem CID178071863
Molecular FormulaC23H42O3S
Molecular Weight398.65 g/mol
Exact Mass398.29
IUPAC Name10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate
SMILESCC(C)=C1CCC(C)C(SCCC(=O)OCCCCCCCCCCO)C1
InChIInChI=1S/C23H42O3S/c1-19(2)21-13-12-20(3)22(18-21)27-17-14-23(25)26-16-11-9-7-5-4-6-8-10-15-24/h20,22,24H,4-18H2,1-3H3
InChIKeyOXBXEBUGCVAXIV-UHFFFAOYSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 56.29
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'}

Analyze 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-hydroxydecyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071850
10-hydroxydecyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571450
6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071833
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-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071905
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
16-hydroxyhexadecyl dodecanoate
CID 166098146

Frequently Asked Questions

What is the IUPAC name of 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
The IUPAC name of 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate (CID 178071863) is 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate.
What is the SMILES notation for 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
The canonical SMILES for 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate is CC(C)=C1CCC(C)C(SCCC(=O)OCCCCCCCCCCO)C1.
What is the InChIKey of 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
The InChIKey is OXBXEBUGCVAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3S/c1-19(2)21-13-12-20(3)22(18-21)27-17-14-23(25)26-16-11-9-7-5-4-6-8-10-15-24/h20,22,24H,4-18H2,1-3H3.
What are the key properties of 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate has a molecular weight of 398.65 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 178071863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).