(2,3-didodecylphenyl)carbamic acid

C31H55NO2 — CID 151626949

IUPAC(2,3-didodecylphenyl)carbamic acid
SMILESCCCCCCCCCCCCc1cccc(NC(=O)O)c1CCCCCCCCCCCC
InChIInChI=1S/C31H55NO2/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(32-31(33)34)29(28)26-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,32H,3-22,24,26H2,1-2H3,(H,33,34)
InChIKeyQPRXRDRCEJJJRX-UHFFFAOYSA-N
MW473.79 g/mol
LogP10.70
Rot. Bonds23

About (2,3-didodecylphenyl)carbamic acid

(2,3-didodecylphenyl)carbamic acid (PubChem CID 151626949) has the molecular formula C31H55NO2 and a molecular weight of 473.79 g/mol. Its IUPAC name is (2,3-didodecylphenyl)carbamic acid.

Molecular Properties

Compound Name(2,3-didodecylphenyl)carbamic acid
PubChem CID151626949
Molecular FormulaC31H55NO2
Molecular Weight473.79 g/mol
Exact Mass473.42
IUPAC Name(2,3-didodecylphenyl)carbamic acid
SMILESCCCCCCCCCCCCc1cccc(NC(=O)O)c1CCCCCCCCCCCC
InChIInChI=1S/C31H55NO2/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(32-31(33)34)29(28)26-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,32H,3-22,24,26H2,1-2H3,(H,33,34)
InChIKeyQPRXRDRCEJJJRX-UHFFFAOYSA-N
XLogP10.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 67251451
[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
[2,3-di(nonyl)phenyl]urea
CID 175243703
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
(2-heptadecylphenyl)carbamic acid
CID 71374202
N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
CID 89444406
zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
CID 87179216
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2,3-dihexadecyl-N-phenylaniline
CID 139699998
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of (2,3-didodecylphenyl)carbamic acid?
The IUPAC name of (2,3-didodecylphenyl)carbamic acid (CID 151626949) is (2,3-didodecylphenyl)carbamic acid.
What is the SMILES notation for (2,3-didodecylphenyl)carbamic acid?
The canonical SMILES for (2,3-didodecylphenyl)carbamic acid is CCCCCCCCCCCCc1cccc(NC(=O)O)c1CCCCCCCCCCCC.
What is the InChIKey of (2,3-didodecylphenyl)carbamic acid?
The InChIKey is QPRXRDRCEJJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55NO2/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(32-31(33)34)29(28)26-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,32H,3-22,24,26H2,1-2H3,(H,33,34).
What are the key properties of (2,3-didodecylphenyl)carbamic acid?
(2,3-didodecylphenyl)carbamic acid has a molecular weight of 473.79 g/mol, XLogP of 10.70, 23 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-didodecylphenyl)carbamic acid is sourced from PubChem (CID 151626949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).