octadecan-9-yl 4-methyl-3-oxopentanoate

C24H46O3 — CID 141473284

IUPACoctadecan-9-yl 4-methyl-3-oxopentanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CC(=O)C(C)C
InChIInChI=1S/C24H46O3/c1-5-7-9-11-13-15-17-19-22(18-16-14-12-10-8-6-2)27-24(26)20-23(25)21(3)4/h21-22H,5-20H2,1-4H3
InChIKeyWBQIYTYRMIAQMA-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.40
Rot. Bonds19

About octadecan-9-yl 4-methyl-3-oxopentanoate

octadecan-9-yl 4-methyl-3-oxopentanoate (PubChem CID 141473284) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is octadecan-9-yl 4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameoctadecan-9-yl 4-methyl-3-oxopentanoate
PubChem CID141473284
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Nameoctadecan-9-yl 4-methyl-3-oxopentanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CC(=O)C(C)C
InChIInChI=1S/C24H46O3/c1-5-7-9-11-13-15-17-19-22(18-16-14-12-10-8-6-2)27-24(26)20-23(25)21(3)4/h21-22H,5-20H2,1-4H3
InChIKeyWBQIYTYRMIAQMA-UHFFFAOYSA-N
XLogP7.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze octadecan-9-yl 4-methyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
dodecan-5-yl nonanoate
CID 86190865
undecan-5-yl hexanoate
CID 89466850
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199

Frequently Asked Questions

What is the IUPAC name of octadecan-9-yl 4-methyl-3-oxopentanoate?
The IUPAC name of octadecan-9-yl 4-methyl-3-oxopentanoate (CID 141473284) is octadecan-9-yl 4-methyl-3-oxopentanoate.
What is the SMILES notation for octadecan-9-yl 4-methyl-3-oxopentanoate?
The canonical SMILES for octadecan-9-yl 4-methyl-3-oxopentanoate is CCCCCCCCCC(CCCCCCCC)OC(=O)CC(=O)C(C)C.
What is the InChIKey of octadecan-9-yl 4-methyl-3-oxopentanoate?
The InChIKey is WBQIYTYRMIAQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-5-7-9-11-13-15-17-19-22(18-16-14-12-10-8-6-2)27-24(26)20-23(25)21(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of octadecan-9-yl 4-methyl-3-oxopentanoate?
octadecan-9-yl 4-methyl-3-oxopentanoate has a molecular weight of 382.63 g/mol, XLogP of 7.40, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-9-yl 4-methyl-3-oxopentanoate is sourced from PubChem (CID 141473284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).