(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate

C54H98N2O4 — CID 174733216

IUPAC(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate
SMILESCCCCCCCCCCCCCCCCCCc1cccc(OC(=O)C(N)C2(C)CC(OC(N)=O)CC(C)(C)C2)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H98N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46-40-38-42-49(60-51(57)50(55)54(5)44-47(59-52(56)58)43-53(3,4)45-54)48(46)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38,40,42,47,50H,6-37,39,41,43-45,55H2,1-5H3,(H2,56,58)
InChIKeyBCAAWOJPIDICCF-UHFFFAOYSA-N
MW839.39 g/mol
LogP16.21
Rot. Bonds38

About (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate

(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate (PubChem CID 174733216) has the molecular formula C54H98N2O4 and a molecular weight of 839.39 g/mol. Its IUPAC name is (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate.

Molecular Properties

Compound Name(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate
PubChem CID174733216
Molecular FormulaC54H98N2O4
Molecular Weight839.39 g/mol
Exact Mass838.75
IUPAC Name(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate
SMILESCCCCCCCCCCCCCCCCCCc1cccc(OC(=O)C(N)C2(C)CC(OC(N)=O)CC(C)(C)C2)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H98N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46-40-38-42-49(60-51(57)50(55)54(5)44-47(59-52(56)58)43-53(3,4)45-54)48(46)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38,40,42,47,50H,6-37,39,41,43-45,55H2,1-5H3,(H2,56,58)
InChIKeyBCAAWOJPIDICCF-UHFFFAOYSA-N
XLogP16.21
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.39
LogP ≤ 516.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate
CID 174773379
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67224751
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108

Frequently Asked Questions

What is the IUPAC name of (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate?
The IUPAC name of (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate (CID 174733216) is (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate.
What is the SMILES notation for (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate?
The canonical SMILES for (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate is CCCCCCCCCCCCCCCCCCc1cccc(OC(=O)C(N)C2(C)CC(OC(N)=O)CC(C)(C)C2)c1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate?
The InChIKey is BCAAWOJPIDICCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46-40-38-42-49(60-51(57)50(55)54(5)44-47(59-52(56)58)43-53(3,4)45-54)48(46)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38,40,42,47,50H,6-37,39,41,43-45,55H2,1-5H3,(H2,56,58).
What are the key properties of (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate?
(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate has a molecular weight of 839.39 g/mol, XLogP of 16.21, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate is sourced from PubChem (CID 174733216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).