5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate

C17H30O4 — CID 91697937

IUPAC5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H30O4/c1-4-5-6-7-13-20-16(18)11-8-12-17(19)21-14-9-10-15(2)3/h5-6,15H,4,7-14H2,1-3H3/b6-5-
InChIKeyYMRSDUFYLVWVAV-WAYWQWQTSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds12

About 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate

5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate (PubChem CID 91697937) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate
PubChem CID91697937
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H30O4/c1-4-5-6-7-13-20-16(18)11-8-12-17(19)21-14-9-10-15(2)3/h5-6,15H,4,7-14H2,1-3H3/b6-5-
InChIKeyYMRSDUFYLVWVAV-WAYWQWQTSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
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 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate (CID 91697937) is 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate is CC/C=C\CCOC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate?
The InChIKey is YMRSDUFYLVWVAV-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-7-13-20-16(18)11-8-12-17(19)21-14-9-10-15(2)3/h5-6,15H,4,7-14H2,1-3H3/b6-5-.
What are the key properties of 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate?
5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(Z)-hex-3-enyl] 1-O-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91697937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).