methyl N-[(E)-heptadec-8-enyl]carbamate

C19H37NO2 — CID 71626379

IUPACmethyl N-[(E)-heptadec-8-enyl]carbamate
SMILESCCCCCCCC/C=C/CCCCCCCNC(=O)OC
InChIInChI=1S/C19H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22-2/h10-11H,3-9,12-18H2,1-2H3,(H,20,21)/b11-10+
InChIKeyCJPHTGLYQDPLTP-ZHACJKMWSA-N
MW311.51 g/mol
LogP5.99
Rot. Bonds15

About methyl N-[(E)-heptadec-8-enyl]carbamate

methyl N-[(E)-heptadec-8-enyl]carbamate (PubChem CID 71626379) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is methyl N-[(E)-heptadec-8-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-heptadec-8-enyl]carbamate
PubChem CID71626379
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Namemethyl N-[(E)-heptadec-8-enyl]carbamate
SMILESCCCCCCCC/C=C/CCCCCCCNC(=O)OC
InChIInChI=1S/C19H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22-2/h10-11H,3-9,12-18H2,1-2H3,(H,20,21)/b11-10+
InChIKeyCJPHTGLYQDPLTP-ZHACJKMWSA-N
XLogP5.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.99
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 methyl N-[(E)-heptadec-8-enyl]carbamate?
The IUPAC name of methyl N-[(E)-heptadec-8-enyl]carbamate (CID 71626379) is methyl N-[(E)-heptadec-8-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-heptadec-8-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-heptadec-8-enyl]carbamate is CCCCCCCC/C=C/CCCCCCCNC(=O)OC.
What is the InChIKey of methyl N-[(E)-heptadec-8-enyl]carbamate?
The InChIKey is CJPHTGLYQDPLTP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22-2/h10-11H,3-9,12-18H2,1-2H3,(H,20,21)/b11-10+.
What are the key properties of methyl N-[(E)-heptadec-8-enyl]carbamate?
methyl N-[(E)-heptadec-8-enyl]carbamate has a molecular weight of 311.51 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-heptadec-8-enyl]carbamate is sourced from PubChem (CID 71626379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).