4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate

C16H21NO6 — CID 91735771

IUPAC4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)Oc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H21NO6/c1-4-14(11(2)3)23-16(19)9-8-15(18)22-13-7-5-6-12(10-13)17(20)21/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyFMTJIHWAWLOWHV-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.26
Rot. Bonds8

About 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate

4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate (PubChem CID 91735771) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
PubChem CID91735771
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)Oc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H21NO6/c1-4-14(11(2)3)23-16(19)9-8-15(18)22-13-7-5-6-12(10-13)17(20)21/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyFMTJIHWAWLOWHV-UHFFFAOYSA-N
XLogP3.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.26
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
bis(3-nitrophenyl) hexanedioate
CID 139641795
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
(3-nitrophenyl) undec-10-enoate
CID 86208856
(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7926068
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742213
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate (CID 91735771) is 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate is CCC(OC(=O)CCC(=O)Oc1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate?
The InChIKey is FMTJIHWAWLOWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-14(11(2)3)23-16(19)9-8-15(18)22-13-7-5-6-12(10-13)17(20)21/h5-7,10-11,14H,4,8-9H2,1-3H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate has a molecular weight of 323.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate is sourced from PubChem (CID 91735771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).