1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate

C15H26O4 — CID 91697935

IUPAC1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-3-5-7-8-13-19-15(17)11-9-10-14(16)18-12-6-4-2/h5,7H,3-4,6,8-13H2,1-2H3/b7-5+
InChIKeyYAZJWXLXRBNZES-FNORWQNLSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds11

About 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate

1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate (PubChem CID 91697935) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate
PubChem CID91697935
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-3-5-7-8-13-19-15(17)11-9-10-14(16)18-12-6-4-2/h5,7H,3-4,6,8-13H2,1-2H3/b7-5+
InChIKeyYAZJWXLXRBNZES-FNORWQNLSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
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

Hexenyl valerate, (3Z)-
CID 5367682
cis-3-HEXENYLVALERATE
CID 92573
(E)-Hex-3-enyl valerate
CID 5352976
Ethyl (Z)-5-octenoate
CID 12525570
Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-enyl ester
CID 91697809
Glutaric acid, hex-4-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91697810
Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Glutaric acid, hex-4-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91697834
Glutaric acid, di(3-methylbut-3-enyl) ester
CID 91694432
(3-Fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate
CID 154714542
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-hex-3-enyl ester
CID 91697832

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate (CID 91697935) is 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate?
The InChIKey is YAZJWXLXRBNZES-FNORWQNLSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-5-7-8-13-19-15(17)11-9-10-14(16)18-12-6-4-2/h5,7H,3-4,6,8-13H2,1-2H3/b7-5+.
What are the key properties of 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate?
1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[(E)-hex-3-enyl] pentanedioate is sourced from PubChem (CID 91697935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).