4-[4-(4-oxopentyl)phenyl]butylcarbamic acid

C16H23NO3 — CID 91326870

IUPAC4-[4-(4-oxopentyl)phenyl]butylcarbamic acid
SMILESCC(=O)CCCc1ccc(CCCCNC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-13(18)5-4-7-15-10-8-14(9-11-15)6-2-3-12-17-16(19)20/h8-11,17H,2-7,12H2,1H3,(H,19,20)
InChIKeyTZXHCIWDMVODFY-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.19
Rot. Bonds9

About 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid

4-[4-(4-oxopentyl)phenyl]butylcarbamic acid (PubChem CID 91326870) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid.

Molecular Properties

Compound Name4-[4-(4-oxopentyl)phenyl]butylcarbamic acid
PubChem CID91326870
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[4-(4-oxopentyl)phenyl]butylcarbamic acid
SMILESCC(=O)CCCc1ccc(CCCCNC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-13(18)5-4-7-15-10-8-14(9-11-15)6-2-3-12-17-16(19)20/h8-11,17H,2-7,12H2,1H3,(H,19,20)
InChIKeyTZXHCIWDMVODFY-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-phenyloctylcarbamic acid
CID 90271205
4-(4-aminophenyl)-N-(5-oxohexyl)butanamide
CID 23579156
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
5-phenylpentan-2-one
CID 16701
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
3-(6-methyl-3-pyridinyl)propylcarbamic acid
CID 118453961
N,N-dimethyl-4-(4-oxopentyl)benzamide
CID 10988164
5-[4-(ethylamino)phenyl]pentan-2-one
CID 71063356
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N-(4-acetamidobutyl)-4-(4-fluorophenyl)butanamide
CID 110355184
4-(4-hexylphenyl)butan-2-one
CID 67820742
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid?
The IUPAC name of 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid (CID 91326870) is 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid.
What is the SMILES notation for 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid?
The canonical SMILES for 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid is CC(=O)CCCc1ccc(CCCCNC(=O)O)cc1.
What is the InChIKey of 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid?
The InChIKey is TZXHCIWDMVODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(18)5-4-7-15-10-8-14(9-11-15)6-2-3-12-17-16(19)20/h8-11,17H,2-7,12H2,1H3,(H,19,20).
What are the key properties of 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid?
4-[4-(4-oxopentyl)phenyl]butylcarbamic acid has a molecular weight of 277.36 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oxopentyl)phenyl]butylcarbamic acid is sourced from PubChem (CID 91326870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).