1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate

C15H24O4 — CID 91692605

IUPAC1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C15H24O4/c1-2-3-11-18-14(16)9-10-15(17)19-12-13-7-5-4-6-8-13/h2,13H,1,3-12H2
InChIKeySCZIAVXEJINFCR-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds8

About 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate

1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate (PubChem CID 91692605) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate
PubChem CID91692605
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C15H24O4/c1-2-3-11-18-14(16)9-10-15(17)19-12-13-7-5-4-6-8-13/h2,13H,1,3-12H2
InChIKeySCZIAVXEJINFCR-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate (CID 91692605) is 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate is C=CCCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate?
The InChIKey is SCZIAVXEJINFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-3-11-18-14(16)9-10-15(17)19-12-13-7-5-4-6-8-13/h2,13H,1,3-12H2.
What are the key properties of 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate?
1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-(cyclohexylmethyl) butanedioate is sourced from PubChem (CID 91692605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).