4-octadecoxy-4-oxobutanoate

C22H41O4- — CID 21183567

IUPAC4-octadecoxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-]
InChIInChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h2-20H2,1H3,(H,23,24)/p-1
InChIKeyNNFVBMSZYDDWSM-UHFFFAOYSA-M
MW369.57 g/mol
LogP5.32
Rot. Bonds20

About 4-octadecoxy-4-oxobutanoate

4-octadecoxy-4-oxobutanoate (PubChem CID 21183567) has the molecular formula C22H41O4- and a molecular weight of 369.57 g/mol. Its IUPAC name is 4-octadecoxy-4-oxobutanoate.

Molecular Properties

Compound Name4-octadecoxy-4-oxobutanoate
PubChem CID21183567
Molecular FormulaC22H41O4-
Molecular Weight369.57 g/mol
Exact Mass369.30
IUPAC Name4-octadecoxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-]
InChIInChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h2-20H2,1H3,(H,23,24)/p-1
InChIKeyNNFVBMSZYDDWSM-UHFFFAOYSA-M
XLogP5.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-octadecoxy-4-oxobutanoate?
The IUPAC name of 4-octadecoxy-4-oxobutanoate (CID 21183567) is 4-octadecoxy-4-oxobutanoate.
What is the SMILES notation for 4-octadecoxy-4-oxobutanoate?
The canonical SMILES for 4-octadecoxy-4-oxobutanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].
What is the InChIKey of 4-octadecoxy-4-oxobutanoate?
The InChIKey is NNFVBMSZYDDWSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h2-20H2,1H3,(H,23,24)/p-1.
What are the key properties of 4-octadecoxy-4-oxobutanoate?
4-octadecoxy-4-oxobutanoate has a molecular weight of 369.57 g/mol, XLogP of 5.32, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxy-4-oxobutanoate is sourced from PubChem (CID 21183567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).