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

C20H29NO6 — CID 91735776

IUPAC4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H29NO6/c1-3-4-5-6-7-8-10-16(2)26-19(22)13-14-20(23)27-18-12-9-11-17(15-18)21(24)25/h9,11-12,15-16H,3-8,10,13-14H2,1-2H3
InChIKeyOZZPKQQZGKZSHZ-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.96
Rot. Bonds13

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

4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate (PubChem CID 91735776) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
PubChem CID91735776
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H29NO6/c1-3-4-5-6-7-8-10-16(2)26-19(22)13-14-20(23)27-18-12-9-11-17(15-18)21(24)25/h9,11-12,15-16H,3-8,10,13-14H2,1-2H3
InChIKeyOZZPKQQZGKZSHZ-UHFFFAOYSA-N
XLogP4.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
bis(3-nitrophenyl) hexanedioate
CID 139641795
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171
1-nitro-3-octoxybenzene
CID 3442932
(3-nitrophenyl) undec-10-enoate
CID 86208856

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate (CID 91735776) is 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate?
The InChIKey is OZZPKQQZGKZSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-3-4-5-6-7-8-10-16(2)26-19(22)13-14-20(23)27-18-12-9-11-17(15-18)21(24)25/h9,11-12,15-16H,3-8,10,13-14H2,1-2H3.
What are the key properties of 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate?
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate has a molecular weight of 379.45 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate is sourced from PubChem (CID 91735776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).