4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate

C21H36O4 — CID 91700854

IUPAC4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h2,19H,1,3-18H2
InChIKeySAXISOJTVYWCGG-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.35
Rot. Bonds14

About 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate

4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate (PubChem CID 91700854) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate
PubChem CID91700854
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h2,19H,1,3-18H2
InChIKeySAXISOJTVYWCGG-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
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

1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
1-Cyclohexene-3,4-dicarboxylic acid, dioctyl ester
CID 3028120
4-Cyclohexene-1,2-dicarboxylic acid dinonyl ester
CID 69471997
4-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 580008
Diisodecyl 4-cyclohexene-1,2-dicarboxylate
CID 587973
Succinic acid, di(dec-9-en-1-yl) ester
CID 15256502
cis-Cyclohex-4-en-1,2-dicarboxylic acid, di(decyl) ester
CID 58819800
cis-Cyclohex-4-en-1,2-dicarboxylic acid, di(undecyl) ester
CID 69471204
cis-Cyclohex-4-en-1,2-dicarboxylic acid, ethyl undecyl ester
CID 69471797
cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl decyl ester
CID 69471814
cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl undecyl ester
CID 69472586
cis-Cyclohex-4-en-1,2-dicarboxylic acid, ethyl octadecyl ester
CID 69473054

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate (CID 91700854) is 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate is C=CCCCCCCCCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate?
The InChIKey is SAXISOJTVYWCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h2,19H,1,3-18H2.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate?
4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-dec-9-enyl butanedioate is sourced from PubChem (CID 91700854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).