5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate

C17H23NO6 — CID 91711376

IUPAC5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)Oc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C17H23NO6/c1-4-14(12(2)3)23-16(19)10-7-11-17(20)24-15-9-6-5-8-13(15)18(21)22/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3
InChIKeyDZLFJRQADCQERT-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.65
Rot. Bonds9

About 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate

5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate (PubChem CID 91711376) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
PubChem CID91711376
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)Oc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C17H23NO6/c1-4-14(12(2)3)23-16(19)10-7-11-17(20)24-15-9-6-5-8-13(15)18(21)22/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3
InChIKeyDZLFJRQADCQERT-UHFFFAOYSA-N
XLogP3.65
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.65
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

(2-nitrophenyl) hexadecanoate
CID 4072416
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
(2-nitrophenyl) pent-4-ynoate
CID 137365147
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
ethoxy (2-nitrophenyl) carbonate
CID 88781671
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91724292

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate?
The IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate (CID 91711376) is 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate is CCC(OC(=O)CCCC(=O)Oc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate?
The InChIKey is DZLFJRQADCQERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-4-14(12(2)3)23-16(19)10-7-11-17(20)24-15-9-6-5-8-13(15)18(21)22/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3.
What are the key properties of 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate?
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate has a molecular weight of 337.37 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate is sourced from PubChem (CID 91711376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).