[(4S)-hept-1-en-4-yl] 4-nitrobenzoate

C14H17NO4 — CID 10106809

IUPAC[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
SMILESC=CC[C@H](CCC)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-3-5-13(6-4-2)19-14(16)11-7-9-12(10-8-11)15(17)18/h3,7-10,13H,1,4-6H2,2H3/t13-/m1/s1
InChIKeyLYBGJNOMHONCIN-CYBMUJFWSA-N
MW263.29 g/mol
LogP3.50
Rot. Bonds7

About [(4S)-hept-1-en-4-yl] 4-nitrobenzoate

[(4S)-hept-1-en-4-yl] 4-nitrobenzoate (PubChem CID 10106809) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [(4S)-hept-1-en-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
PubChem CID10106809
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
SMILESC=CC[C@H](CCC)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-3-5-13(6-4-2)19-14(16)11-7-9-12(10-8-11)15(17)18/h3,7-10,13H,1,4-6H2,2H3/t13-/m1/s1
InChIKeyLYBGJNOMHONCIN-CYBMUJFWSA-N
XLogP3.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pentan-3-yl 4-nitrobenzoate
CID 91720901
hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484755
butan-2-yl 4-nitrobenzoate
CID 591695
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
but-3-enoyl 4-nitrobenzoate
CID 174533485
1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
CID 102982861
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
2-oxobutyl 4-nitrobenzoate
CID 121296257

Frequently Asked Questions

What is the IUPAC name of [(4S)-hept-1-en-4-yl] 4-nitrobenzoate?
The IUPAC name of [(4S)-hept-1-en-4-yl] 4-nitrobenzoate (CID 10106809) is [(4S)-hept-1-en-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(4S)-hept-1-en-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(4S)-hept-1-en-4-yl] 4-nitrobenzoate is C=CC[C@H](CCC)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(4S)-hept-1-en-4-yl] 4-nitrobenzoate?
The InChIKey is LYBGJNOMHONCIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-5-13(6-4-2)19-14(16)11-7-9-12(10-8-11)15(17)18/h3,7-10,13H,1,4-6H2,2H3/t13-/m1/s1.
What are the key properties of [(4S)-hept-1-en-4-yl] 4-nitrobenzoate?
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate has a molecular weight of 263.29 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-hept-1-en-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 10106809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).