benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate

C21H31NO3 — CID 140853677

IUPACbenzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
SMILESC/C=C(\NC(=O)OCc1ccccc1)C(=O)CCCCCCCCC
InChIInChI=1S/C21H31NO3/c1-3-5-6-7-8-9-13-16-20(23)19(4-2)22-21(24)25-17-18-14-11-10-12-15-18/h4,10-12,14-15H,3,5-9,13,16-17H2,1-2H3,(H,22,24)/b19-4-
InChIKeyNKVZKMAVOUXHSG-PVOVUMCXSA-N
MW345.48 g/mol
LogP5.53
Rot. Bonds12

About benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate

benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate (PubChem CID 140853677) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
PubChem CID140853677
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namebenzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
SMILESC/C=C(\NC(=O)OCc1ccccc1)C(=O)CCCCCCCCC
InChIInChI=1S/C21H31NO3/c1-3-5-6-7-8-9-13-16-20(23)19(4-2)22-21(24)25-17-18-14-11-10-12-15-18/h4,10-12,14-15H,3,5-9,13,16-17H2,1-2H3,(H,22,24)/b19-4-
InChIKeyNKVZKMAVOUXHSG-PVOVUMCXSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate (CID 140853677) is benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate is C/C=C(\NC(=O)OCc1ccccc1)C(=O)CCCCCCCCC.
What is the InChIKey of benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate?
The InChIKey is NKVZKMAVOUXHSG-PVOVUMCXSA-N. The full InChI is InChI=1S/C21H31NO3/c1-3-5-6-7-8-9-13-16-20(23)19(4-2)22-21(24)25-17-18-14-11-10-12-15-18/h4,10-12,14-15H,3,5-9,13,16-17H2,1-2H3,(H,22,24)/b19-4-.
What are the key properties of benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate?
benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate is sourced from PubChem (CID 140853677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).