ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate

C28H45NO4 — CID 69132574

IUPACethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate
SMILESCCCCCC/C=C/CCCCCCCCC(C)OC(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C28H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(3)33-28(31)29-26-23-20-19-22-25(26)27(30)32-5-2/h10-11,19-20,22-24H,4-9,12-18,21H2,1-3H3,(H,29,31)/b11-10+
InChIKeySNTMDKWAHWPXNM-ZHACJKMWSA-N
MW459.67 g/mol
LogP8.45
Rot. Bonds18

About ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate

ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate (PubChem CID 69132574) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate
PubChem CID69132574
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Nameethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate
SMILESCCCCCC/C=C/CCCCCCCCC(C)OC(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C28H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(3)33-28(31)29-26-23-20-19-22-25(26)27(30)32-5-2/h10-11,19-20,22-24H,4-9,12-18,21H2,1-3H3,(H,29,31)/b11-10+
InChIKeySNTMDKWAHWPXNM-ZHACJKMWSA-N
XLogP8.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19000976
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate
CID 3580526
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
methyl 2-(oct-1-enylamino)benzoate
CID 175447057
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid
CID 139990554
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate?
The IUPAC name of ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate (CID 69132574) is ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate is CCCCCC/C=C/CCCCCCCCC(C)OC(=O)Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate?
The InChIKey is SNTMDKWAHWPXNM-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(3)33-28(31)29-26-23-20-19-22-25(26)27(30)32-5-2/h10-11,19-20,22-24H,4-9,12-18,21H2,1-3H3,(H,29,31)/b11-10+.
What are the key properties of ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate?
ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate has a molecular weight of 459.67 g/mol, XLogP of 8.45, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 69132574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).