benzyl N-(2-oxohept-6-ynyl)carbamate

C15H17NO3 — CID 165468549

IUPACbenzyl N-(2-oxohept-6-ynyl)carbamate
SMILESC#CCCCC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-3-5-10-14(17)11-16-15(18)19-12-13-8-6-4-7-9-13/h1,4,6-9H,3,5,10-12H2,(H,16,18)
InChIKeyMAHOYAVNYHGUGU-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.29
Rot. Bonds7

About benzyl N-(2-oxohept-6-ynyl)carbamate

benzyl N-(2-oxohept-6-ynyl)carbamate (PubChem CID 165468549) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl N-(2-oxohept-6-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-oxohept-6-ynyl)carbamate
PubChem CID165468549
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebenzyl N-(2-oxohept-6-ynyl)carbamate
SMILESC#CCCCC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-3-5-10-14(17)11-16-15(18)19-12-13-8-6-4-7-9-13/h1,4,6-9H,3,5,10-12H2,(H,16,18)
InChIKeyMAHOYAVNYHGUGU-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 143135233

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-oxohept-6-ynyl)carbamate?
The IUPAC name of benzyl N-(2-oxohept-6-ynyl)carbamate (CID 165468549) is benzyl N-(2-oxohept-6-ynyl)carbamate.
What is the SMILES notation for benzyl N-(2-oxohept-6-ynyl)carbamate?
The canonical SMILES for benzyl N-(2-oxohept-6-ynyl)carbamate is C#CCCCC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-oxohept-6-ynyl)carbamate?
The InChIKey is MAHOYAVNYHGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-5-10-14(17)11-16-15(18)19-12-13-8-6-4-7-9-13/h1,4,6-9H,3,5,10-12H2,(H,16,18).
What are the key properties of benzyl N-(2-oxohept-6-ynyl)carbamate?
benzyl N-(2-oxohept-6-ynyl)carbamate has a molecular weight of 259.31 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-oxohept-6-ynyl)carbamate is sourced from PubChem (CID 165468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).