[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate

C15H19NO4 — CID 165348555

IUPAC[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
SMILESCC(C)=CCC[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO4/c1-11(2)5-4-6-12(3)20-15(17)13-7-9-14(10-8-13)16(18)19/h5,7-10,12H,4,6H2,1-3H3/t12-/m0/s1
InChIKeyNASKHWUBMLAQKD-LBPRGKRZSA-N
MW277.32 g/mol
LogP3.89
Rot. Bonds6

About [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate

[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate (PubChem CID 165348555) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
PubChem CID165348555
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
SMILESCC(C)=CCC[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO4/c1-11(2)5-4-6-12(3)20-15(17)13-7-9-14(10-8-13)16(18)19/h5,7-10,12H,4,6H2,1-3H3/t12-/m0/s1
InChIKeyNASKHWUBMLAQKD-LBPRGKRZSA-N
XLogP3.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.89
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

butan-2-yl 4-nitrobenzoate
CID 591695
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
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CID 170788041
pentan-3-yl 4-nitrobenzoate
CID 91720901
(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate
CID 582687
[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
CID 102525258
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
CID 71974723
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
acetyloxymethyl 4-nitrobenzoate
CID 141015778

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate (CID 165348555) is [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate is CC(C)=CCC[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate?
The InChIKey is NASKHWUBMLAQKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(2)5-4-6-12(3)20-15(17)13-7-9-14(10-8-13)16(18)19/h5,7-10,12H,4,6H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate?
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate has a molecular weight of 277.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 165348555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).