benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate

C16H21NO3 — CID 10956741

IUPACbenzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C16H21NO3/c1-4-8-14(15(18)12(2)3)17-16(19)20-11-13-9-6-5-7-10-13/h4-7,9-10,12,14H,1,8,11H2,2-3H3,(H,17,19)
InChIKeyOVQBRYVMNLCZDY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.08
Rot. Bonds7

About benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate

benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate (PubChem CID 10956741) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
PubChem CID10956741
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C16H21NO3/c1-4-8-14(15(18)12(2)3)17-16(19)20-11-13-9-6-5-7-10-13/h4-7,9-10,12,14H,1,8,11H2,2-3H3,(H,17,19)
InChIKeyOVQBRYVMNLCZDY-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
CID 165468756
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate?
The IUPAC name of benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate (CID 10956741) is benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate.
What is the SMILES notation for benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate?
The canonical SMILES for benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate is C=CCC(NC(=O)OCc1ccccc1)C(=O)C(C)C.
What is the InChIKey of benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate?
The InChIKey is OVQBRYVMNLCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-8-14(15(18)12(2)3)17-16(19)20-11-13-9-6-5-7-10-13/h4-7,9-10,12,14H,1,8,11H2,2-3H3,(H,17,19).
What are the key properties of benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate?
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate has a molecular weight of 275.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate is sourced from PubChem (CID 10956741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).