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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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).