methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid

C21H33NO2 — CID 175027963

IUPACmethyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
SMILESCCCCCCCCCCC/C=C/c1ccccc1N(C)C(=O)O
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)22(2)21(23)24/h13-18H,3-12H2,1-2H3,(H,23,24)/b16-13+
InChIKeyTXGRVCGXJFHRMN-DTQAZKPQSA-N
MW331.50 g/mol
LogP6.73
Rot. Bonds12

About methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid

methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid (PubChem CID 175027963) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
PubChem CID175027963
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Namemethyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
SMILESCCCCCCCCCCC/C=C/c1ccccc1N(C)C(=O)O
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)22(2)21(23)24/h13-18H,3-12H2,1-2H3,(H,23,24)/b16-13+
InChIKeyTXGRVCGXJFHRMN-DTQAZKPQSA-N
XLogP6.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic 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

2-hept-1-enylbenzoic acid
CID 70379014
1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
[2-[(Z)-dodec-1-enyl]phenyl]methanol
CID 124635447
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
1-bromo-2-oct-1-enylbenzene
CID 54357749
CID 173281821
CID 173281821
(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
3-dec-1-enyl-2-(2-hydroxyphenyl)phenol
CID 139606032

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid?
The IUPAC name of methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid (CID 175027963) is methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid.
What is the SMILES notation for methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid?
The canonical SMILES for methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid is CCCCCCCCCCC/C=C/c1ccccc1N(C)C(=O)O.
What is the InChIKey of methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid?
The InChIKey is TXGRVCGXJFHRMN-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)22(2)21(23)24/h13-18H,3-12H2,1-2H3,(H,23,24)/b16-13+.
What are the key properties of methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid?
methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid has a molecular weight of 331.50 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid is sourced from PubChem (CID 175027963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).