(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate

C26H43NO2 — CID 123331515

IUPAC(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCCCCCCc1ccc(OC(=O)NCC2(C)CCCC(C)(C)C2)cc1
InChIInChI=1S/C26H43NO2/c1-5-6-7-8-9-10-11-13-22-14-16-23(17-15-22)29-24(28)27-21-26(4)19-12-18-25(2,3)20-26/h14-17H,5-13,18-21H2,1-4H3,(H,27,28)
InChIKeyZWZQGRHZFYTPBQ-UHFFFAOYSA-N
MW401.64 g/mol
LogP7.67
Rot. Bonds11

About (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate

(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 123331515) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID123331515
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCCCCCCc1ccc(OC(=O)NCC2(C)CCCC(C)(C)C2)cc1
InChIInChI=1S/C26H43NO2/c1-5-6-7-8-9-10-11-13-22-14-16-23(17-15-22)29-24(28)27-21-26(4)19-12-18-25(2,3)20-26/h14-17H,5-13,18-21H2,1-4H3,(H,27,28)
InChIKeyZWZQGRHZFYTPBQ-UHFFFAOYSA-N
XLogP7.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123451192
ethyl (4-pentylphenyl) carbonate
CID 118690159
butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
(4-decylphenyl) acetate
CID 57064765
2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate
CID 21307402
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948

Frequently Asked Questions

What is the IUPAC name of (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 123331515) is (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate is CCCCCCCCCc1ccc(OC(=O)NCC2(C)CCCC(C)(C)C2)cc1.
What is the InChIKey of (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is ZWZQGRHZFYTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/c1-5-6-7-8-9-10-11-13-22-14-16-23(17-15-22)29-24(28)27-21-26(4)19-12-18-25(2,3)20-26/h14-17H,5-13,18-21H2,1-4H3,(H,27,28).
What are the key properties of (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 401.64 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 123331515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).