1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate

C17H30O4 — CID 91706443

IUPAC1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-13-20-16(18)10-9-11-17(19)21-14-12-15(2)3/h12H,4-11,13-14H2,1-3H3
InChIKeyACDDLJGMLUDCCD-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds12

About 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706443) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706443
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-13-20-16(18)10-9-11-17(19)21-14-12-15(2)3/h12H,4-11,13-14H2,1-3H3
InChIKeyACDDLJGMLUDCCD-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91706443) is 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is ACDDLJGMLUDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-7-8-13-20-16(18)10-9-11-17(19)21-14-12-15(2)3/h12H,4-11,13-14H2,1-3H3.
What are the key properties of 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).