propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate

C23H45NO2 — CID 87571333

IUPACpropan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate
SMILESCCCCCC/C=C/CCCCCC(CCCCC)NC(=O)OC(C)C
InChIInChI=1S/C23H45NO2/c1-5-7-9-10-11-12-13-14-15-16-18-20-22(19-17-8-6-2)24-23(25)26-21(3)4/h12-13,21-22H,5-11,14-20H2,1-4H3,(H,24,25)/b13-12+
InChIKeyKOEIACAPDWTLLS-OUKQBFOZSA-N
MW367.62 g/mol
LogP7.55
Rot. Bonds17

About propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate

propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate (PubChem CID 87571333) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate
PubChem CID87571333
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Namepropan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate
SMILESCCCCCC/C=C/CCCCCC(CCCCC)NC(=O)OC(C)C
InChIInChI=1S/C23H45NO2/c1-5-7-9-10-11-12-13-14-15-16-18-20-22(19-17-8-6-2)24-23(25)26-21(3)4/h12-13,21-22H,5-11,14-20H2,1-4H3,(H,24,25)/b13-12+
InChIKeyKOEIACAPDWTLLS-OUKQBFOZSA-N
XLogP7.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

((4Z,7Z,10Z,13Z)-Nonadeca-4,7,10,13-tetraenyl)-carbamic acid 2-fluoro-ethyl ester
CID 10570871
((4Z,7Z,10Z,13Z)-Nonadeca-4,7,10,13-tetraenyl)-carbamic acid ethyl ester
CID 10736448
Isopropyl-carbamic acid (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl ester
CID 10833321
((4Z,7Z,10Z,13Z)-Nonadeca-4,7,10,13-tetraenyl)-carbamic acid isopropyl ester
CID 10570600
2-fluoroethyl N-[(E)-nonadec-12-en-6-yl]carbamate
CID 87314614
2-fluoroethyl N-nonadec-12-en-6-ylcarbamate
CID 173054480
ethyl N-nonadeca-4,7,10,13-tetraenylcarbamate
CID 49823678
tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate
CID 14952108
methyl N-[(E)-heptadec-8-enyl]carbamate
CID 71626379
tert-butyl N-[(1R)-1-(cyclohexen-1-yl)-3-methylbut-3-enyl]carbamate
CID 178251143
tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate
CID 54576178
tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate
CID 57409439

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate?
The IUPAC name of propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate (CID 87571333) is propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate is CCCCCC/C=C/CCCCCC(CCCCC)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate?
The InChIKey is KOEIACAPDWTLLS-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H45NO2/c1-5-7-9-10-11-12-13-14-15-16-18-20-22(19-17-8-6-2)24-23(25)26-21(3)4/h12-13,21-22H,5-11,14-20H2,1-4H3,(H,24,25)/b13-12+.
What are the key properties of propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate?
propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate has a molecular weight of 367.62 g/mol, XLogP of 7.55, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate is sourced from PubChem (CID 87571333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).