4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate

C19H27NO6 — CID 91720942

IUPAC4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1cccc(C)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C19H27NO6/c1-5-7-16(13(2)3)26-18(22)11-10-17(21)25-12-15-9-6-8-14(4)19(15)20(23)24/h6,8-9,13,16H,5,7,10-12H2,1-4H3
InChIKeyUHNVYUWZFYECNJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.09
Rot. Bonds10

About 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate

4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate (PubChem CID 91720942) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
PubChem CID91720942
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1cccc(C)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C19H27NO6/c1-5-7-16(13(2)3)26-18(22)11-10-17(21)25-12-15-9-6-8-14(4)19(15)20(23)24/h6,8-9,13,16H,5,7,10-12H2,1-4H3
InChIKeyUHNVYUWZFYECNJ-UHFFFAOYSA-N
XLogP4.09
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91730110
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91724292
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
(2,3-dimethylphenyl)methyl butanoate
CID 71330458

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
The IUPAC name of 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate (CID 91720942) is 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate is CCCC(OC(=O)CCC(=O)OCc1cccc(C)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
The InChIKey is UHNVYUWZFYECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-5-7-16(13(2)3)26-18(22)11-10-17(21)25-12-15-9-6-8-14(4)19(15)20(23)24/h6,8-9,13,16H,5,7,10-12H2,1-4H3.
What are the key properties of 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate has a molecular weight of 365.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91720942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).