18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid

C23H42O4 — CID 141349947

IUPAC18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
SMILESCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C23H42O4/c1-23(2,3)20-27-22(26)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(24)25/h4-5H,6-20H2,1-3H3,(H,24,25)
InChIKeyBXMCOLRATCGCIN-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.68
Rot. Bonds17

About 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid

18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid (PubChem CID 141349947) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid.

Molecular Properties

Compound Name18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
PubChem CID141349947
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
SMILESCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C23H42O4/c1-23(2,3)20-27-22(26)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(24)25/h4-5H,6-20H2,1-3H3,(H,24,25)
InChIKeyBXMCOLRATCGCIN-UHFFFAOYSA-N
XLogP6.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088

Frequently Asked Questions

What is the IUPAC name of 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid?
The IUPAC name of 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid (CID 141349947) is 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid.
What is the SMILES notation for 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid?
The canonical SMILES for 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid is CC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid?
The InChIKey is BXMCOLRATCGCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-23(2,3)20-27-22(26)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(24)25/h4-5H,6-20H2,1-3H3,(H,24,25).
What are the key properties of 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid?
18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid has a molecular weight of 382.59 g/mol, XLogP of 6.68, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid is sourced from PubChem (CID 141349947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).