1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate

C25H46O4 — CID 91692640

IUPAC1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-24(26)19-20-25(27)29-22-23(2)3/h2,4-22H2,1,3H3
InChIKeyHMMQSXMMQDMQAI-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

About 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate

1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate (PubChem CID 91692640) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate
PubChem CID91692640
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-24(26)19-20-25(27)29-22-23(2)3/h2,4-22H2,1,3H3
InChIKeyHMMQSXMMQDMQAI-UHFFFAOYSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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

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Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate?
The IUPAC name of 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate (CID 91692640) is 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate.
What is the SMILES notation for 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate?
The canonical SMILES for 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate is C=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate?
The InChIKey is HMMQSXMMQDMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-24(26)19-20-25(27)29-22-23(2)3/h2,4-22H2,1,3H3.
What are the key properties of 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate?
1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 4-O-(2-methylprop-2-enyl) butanedioate is sourced from PubChem (CID 91692640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).