1-O-hexadecyl 4-O-prop-2-enyl butanedioate

C23H42O4 — CID 174912997

IUPAC1-O-hexadecyl 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-18-22(24)26-20-4-2/h4H,2-3,5-21H2,1H3
InChIKeyLNDZQYTYUFRKKX-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds20

About 1-O-hexadecyl 4-O-prop-2-enyl butanedioate

1-O-hexadecyl 4-O-prop-2-enyl butanedioate (PubChem CID 174912997) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-hexadecyl 4-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 4-O-prop-2-enyl butanedioate
PubChem CID174912997
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-hexadecyl 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-18-22(24)26-20-4-2/h4H,2-3,5-21H2,1H3
InChIKeyLNDZQYTYUFRKKX-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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-hexadecyl 4-O-prop-2-enyl butanedioate?
The IUPAC name of 1-O-hexadecyl 4-O-prop-2-enyl butanedioate (CID 174912997) is 1-O-hexadecyl 4-O-prop-2-enyl butanedioate.
What is the SMILES notation for 1-O-hexadecyl 4-O-prop-2-enyl butanedioate?
The canonical SMILES for 1-O-hexadecyl 4-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-hexadecyl 4-O-prop-2-enyl butanedioate?
The InChIKey is LNDZQYTYUFRKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-18-22(24)26-20-4-2/h4H,2-3,5-21H2,1H3.
What are the key properties of 1-O-hexadecyl 4-O-prop-2-enyl butanedioate?
1-O-hexadecyl 4-O-prop-2-enyl butanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 4-O-prop-2-enyl butanedioate is sourced from PubChem (CID 174912997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).