benzyl N-[(E)-heptadec-5-en-2-yl]carbamate

C25H41NO2 — CID 102196542

IUPACbenzyl N-[(E)-heptadec-5-en-2-yl]carbamate
SMILESCCCCCCCCCCC/C=C/CCC(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23(2)26-25(27)28-22-24-20-17-15-18-21-24/h13-15,17-18,20-21,23H,3-12,16,19,22H2,1-2H3,(H,26,27)/b14-13+
InChIKeyBZLHIOSRKFEJCJ-BUHFOSPRSA-N
MW387.61 g/mol
LogP7.56
Rot. Bonds16

About benzyl N-[(E)-heptadec-5-en-2-yl]carbamate

benzyl N-[(E)-heptadec-5-en-2-yl]carbamate (PubChem CID 102196542) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is benzyl N-[(E)-heptadec-5-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-heptadec-5-en-2-yl]carbamate
PubChem CID102196542
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Namebenzyl N-[(E)-heptadec-5-en-2-yl]carbamate
SMILESCCCCCCCCCCC/C=C/CCC(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23(2)26-25(27)28-22-24-20-17-15-18-21-24/h13-15,17-18,20-21,23H,3-12,16,19,22H2,1-2H3,(H,26,27)/b14-13+
InChIKeyBZLHIOSRKFEJCJ-BUHFOSPRSA-N
XLogP7.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.56
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)-tridec-7-en-6-yl]carbamate
CID 102473068
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264328
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138975754
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
benzyl N-[(2R)-5-(5-butylfuran-2-yl)pentan-2-yl]carbamate
CID 134874914
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-heptadec-5-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E)-heptadec-5-en-2-yl]carbamate (CID 102196542) is benzyl N-[(E)-heptadec-5-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E)-heptadec-5-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E)-heptadec-5-en-2-yl]carbamate is CCCCCCCCCCC/C=C/CCC(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-heptadec-5-en-2-yl]carbamate?
The InChIKey is BZLHIOSRKFEJCJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23(2)26-25(27)28-22-24-20-17-15-18-21-24/h13-15,17-18,20-21,23H,3-12,16,19,22H2,1-2H3,(H,26,27)/b14-13+.
What are the key properties of benzyl N-[(E)-heptadec-5-en-2-yl]carbamate?
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate has a molecular weight of 387.61 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-heptadec-5-en-2-yl]carbamate is sourced from PubChem (CID 102196542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).