4-phenylmethoxycarbonyloctanoic acid

C16H22O4 — CID 68803226

IUPAC4-phenylmethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-2-3-9-14(10-11-15(17)18)16(19)20-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,17,18)
InChIKeyCPUZHRCVCLWBTM-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.40
Rot. Bonds9

About 4-phenylmethoxycarbonyloctanoic acid

4-phenylmethoxycarbonyloctanoic acid (PubChem CID 68803226) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-phenylmethoxycarbonyloctanoic acid.

Molecular Properties

Compound Name4-phenylmethoxycarbonyloctanoic acid
PubChem CID68803226
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-phenylmethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-2-3-9-14(10-11-15(17)18)16(19)20-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,17,18)
InChIKeyCPUZHRCVCLWBTM-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-phenylmethoxycarbonyloctanoic acid 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

benzyl 2-butylhexanoate
CID 175287311
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 2-propyldecanoate
CID 175305414
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
benzyl 2-hydroxydecanoate
CID 139390218

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxycarbonyloctanoic acid?
The IUPAC name of 4-phenylmethoxycarbonyloctanoic acid (CID 68803226) is 4-phenylmethoxycarbonyloctanoic acid.
What is the SMILES notation for 4-phenylmethoxycarbonyloctanoic acid?
The canonical SMILES for 4-phenylmethoxycarbonyloctanoic acid is CCCCC(CCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-phenylmethoxycarbonyloctanoic acid?
The InChIKey is CPUZHRCVCLWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-3-9-14(10-11-15(17)18)16(19)20-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,17,18).
What are the key properties of 4-phenylmethoxycarbonyloctanoic acid?
4-phenylmethoxycarbonyloctanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxycarbonyloctanoic acid is sourced from PubChem (CID 68803226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).