methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate

C21H31NO4 — CID 146422395

IUPACmethyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate
SMILESCC[C@@H](CC(=O)OC)c1ccc(C(C=C(C)C)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H31NO4/c1-7-16(13-21(23)26-6)17-8-9-19(20(12-17)22(24)25)18(10-14(2)3)11-15(4)5/h8-10,12,15-16,18H,7,11,13H2,1-6H3/t16-,18?/m0/s1
InChIKeyRPDZSWYOIUACTA-ATNAJCNCSA-N
MW361.48 g/mol
LogP5.75
Rot. Bonds9

About methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate

methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate (PubChem CID 146422395) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate
PubChem CID146422395
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate
SMILESCC[C@@H](CC(=O)OC)c1ccc(C(C=C(C)C)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H31NO4/c1-7-16(13-21(23)26-6)17-8-9-19(20(12-17)22(24)25)18(10-14(2)3)11-15(4)5/h8-10,12,15-16,18H,7,11,13H2,1-6H3/t16-,18?/m0/s1
InChIKeyRPDZSWYOIUACTA-ATNAJCNCSA-N
XLogP5.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.75
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

methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326
methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587636
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate?
The IUPAC name of methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate (CID 146422395) is methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate.
What is the SMILES notation for methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate?
The canonical SMILES for methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate is CC[C@@H](CC(=O)OC)c1ccc(C(C=C(C)C)CC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate?
The InChIKey is RPDZSWYOIUACTA-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H31NO4/c1-7-16(13-21(23)26-6)17-8-9-19(20(12-17)22(24)25)18(10-14(2)3)11-15(4)5/h8-10,12,15-16,18H,7,11,13H2,1-6H3/t16-,18?/m0/s1.
What are the key properties of methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate?
methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate has a molecular weight of 361.48 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate is sourced from PubChem (CID 146422395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).