(4-carbamoylphenyl) 2-methyloctanoate

C16H23NO3 — CID 175295976

IUPAC(4-carbamoylphenyl) 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-12(2)16(19)20-14-10-8-13(9-11-14)15(17)18/h8-12H,3-7H2,1-2H3,(H2,17,18)
InChIKeyTZYQWFKARJFIEX-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.30
Rot. Bonds8

About (4-carbamoylphenyl) 2-methyloctanoate

(4-carbamoylphenyl) 2-methyloctanoate (PubChem CID 175295976) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (4-carbamoylphenyl) 2-methyloctanoate.

Molecular Properties

Compound Name(4-carbamoylphenyl) 2-methyloctanoate
PubChem CID175295976
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(4-carbamoylphenyl) 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-12(2)16(19)20-14-10-8-13(9-11-14)15(17)18/h8-12H,3-7H2,1-2H3,(H2,17,18)
InChIKeyTZYQWFKARJFIEX-UHFFFAOYSA-N
XLogP3.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
4-(1-hydroxyundecoxy)benzamide
CID 67763427
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
CID 175545042
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
(4-chlorophenyl) 2-phosphanyloctanoate
CID 174681070
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
benzene-1,4-dicarboxamide;undecanamide
CID 175165478

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) 2-methyloctanoate?
The IUPAC name of (4-carbamoylphenyl) 2-methyloctanoate (CID 175295976) is (4-carbamoylphenyl) 2-methyloctanoate.
What is the SMILES notation for (4-carbamoylphenyl) 2-methyloctanoate?
The canonical SMILES for (4-carbamoylphenyl) 2-methyloctanoate is CCCCCCC(C)C(=O)Oc1ccc(C(N)=O)cc1.
What is the InChIKey of (4-carbamoylphenyl) 2-methyloctanoate?
The InChIKey is TZYQWFKARJFIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-6-7-12(2)16(19)20-14-10-8-13(9-11-14)15(17)18/h8-12H,3-7H2,1-2H3,(H2,17,18).
What are the key properties of (4-carbamoylphenyl) 2-methyloctanoate?
(4-carbamoylphenyl) 2-methyloctanoate has a molecular weight of 277.36 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) 2-methyloctanoate is sourced from PubChem (CID 175295976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).