(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate

C23H33NO6 — CID 18606767

IUPAC(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
SMILESCCCCCCCCCC(=O)OC1CCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H33NO6/c1-2-3-4-5-6-7-8-9-22(25)29-20-14-10-18(11-15-20)23(26)30-21-16-12-19(13-17-21)24(27)28/h12-13,16-18,20H,2-11,14-15H2,1H3
InChIKeyZAJPQQMWMXTFDL-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.74
Rot. Bonds12

About (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate

(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate (PubChem CID 18606767) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
PubChem CID18606767
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
SMILESCCCCCCCCCC(=O)OC1CCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H33NO6/c1-2-3-4-5-6-7-8-9-22(25)29-20-14-10-18(11-15-20)23(26)30-21-16-12-19(13-17-21)24(27)28/h12-13,16-18,20H,2-11,14-15H2,1H3
InChIKeyZAJPQQMWMXTFDL-UHFFFAOYSA-N
XLogP5.74
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.74
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-nitrophenyl) hexacosanoate
CID 10907416
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257
cyclopropyl decanoate
CID 154321154
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
decyl (4-nitrophenyl) carbonate
CID 139808256
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate (CID 18606767) is (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate is CCCCCCCCCC(=O)OC1CCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate?
The InChIKey is ZAJPQQMWMXTFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-2-3-4-5-6-7-8-9-22(25)29-20-14-10-18(11-15-20)23(26)30-21-16-12-19(13-17-21)24(27)28/h12-13,16-18,20H,2-11,14-15H2,1H3.
What are the key properties of (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate?
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 18606767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).