4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate

C16H26O4 — CID 91694538

IUPAC4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H26O4/c1-2-3-7-12-19-15(17)10-11-16(18)20-13-14-8-5-4-6-9-14/h2,14H,1,3-13H2
InChIKeyUKWHOUNJTUHYPT-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds9

About 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate

4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate (PubChem CID 91694538) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate
PubChem CID91694538
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H26O4/c1-2-3-7-12-19-15(17)10-11-16(18)20-13-14-8-5-4-6-9-14/h2,14H,1,3-13H2
InChIKeyUKWHOUNJTUHYPT-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
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
4-Cyclohexene-1,2-dicarboxylic acid dinonyl ester
CID 69471997
4-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 580008
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
cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl octadecyl ester
CID 69473684
cis-Cyclohex-4-en-1,2-dicarboxylic acid, ethyl 2-ethylhexyl ester
CID 69474304
cis-Cyclohex-4-en-1,2-dicarboxylic acid, propyl undecyl ester
CID 69477869

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate (CID 91694538) is 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate?
The InChIKey is UKWHOUNJTUHYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-7-12-19-15(17)10-11-16(18)20-13-14-8-5-4-6-9-14/h2,14H,1,3-13H2.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate?
4-O-(cyclohexylmethyl) 1-O-pent-4-enyl butanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 9 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-pent-4-enyl butanedioate is sourced from PubChem (CID 91694538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).