benzyl N-[(E)-tridec-7-en-6-yl]carbamate

C21H33NO2 — CID 102473068

IUPACbenzyl N-[(E)-tridec-7-en-6-yl]carbamate
SMILESCCCCC/C=C/C(CCCCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO2/c1-3-5-7-8-13-17-20(16-10-6-4-2)22-21(23)24-18-19-14-11-9-12-15-19/h9,11-15,17,20H,3-8,10,16,18H2,1-2H3,(H,22,23)/b17-13+
InChIKeyFGTSMKNKNUVARM-GHRIWEEISA-N
MW331.50 g/mol
LogP6.00
Rot. Bonds12

About benzyl N-[(E)-tridec-7-en-6-yl]carbamate

benzyl N-[(E)-tridec-7-en-6-yl]carbamate (PubChem CID 102473068) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is benzyl N-[(E)-tridec-7-en-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-tridec-7-en-6-yl]carbamate
PubChem CID102473068
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Namebenzyl N-[(E)-tridec-7-en-6-yl]carbamate
SMILESCCCCC/C=C/C(CCCCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO2/c1-3-5-7-8-13-17-20(16-10-6-4-2)22-21(23)24-18-19-14-11-9-12-15-19/h9,11-15,17,20H,3-8,10,16,18H2,1-2H3,(H,22,23)/b17-13+
InChIKeyFGTSMKNKNUVARM-GHRIWEEISA-N
XLogP6.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.00
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

benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate
CID 11620246
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
CID 70048195
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264328
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
CID 14610775
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-tridec-7-en-6-yl]carbamate?
The IUPAC name of benzyl N-[(E)-tridec-7-en-6-yl]carbamate (CID 102473068) is benzyl N-[(E)-tridec-7-en-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(E)-tridec-7-en-6-yl]carbamate?
The canonical SMILES for benzyl N-[(E)-tridec-7-en-6-yl]carbamate is CCCCC/C=C/C(CCCCC)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-tridec-7-en-6-yl]carbamate?
The InChIKey is FGTSMKNKNUVARM-GHRIWEEISA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-5-7-8-13-17-20(16-10-6-4-2)22-21(23)24-18-19-14-11-9-12-15-19/h9,11-15,17,20H,3-8,10,16,18H2,1-2H3,(H,22,23)/b17-13+.
What are the key properties of benzyl N-[(E)-tridec-7-en-6-yl]carbamate?
benzyl N-[(E)-tridec-7-en-6-yl]carbamate has a molecular weight of 331.50 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-tridec-7-en-6-yl]carbamate is sourced from PubChem (CID 102473068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).