(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate

C18H23NO4 — CID 13322670

IUPAC(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
SMILESCC(C)=CCC/C(C)=C/CCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-14(2)6-4-7-15(3)8-5-9-18(20)23-17-12-10-16(11-13-17)19(21)22/h6,8,10-13H,4-5,7,9H2,1-3H3/b15-8+
InChIKeyLSPWJHLKTVINKR-OVCLIPMQSA-N
MW317.38 g/mol
LogP4.97
Rot. Bonds8

About (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate

(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate (PubChem CID 13322670) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
PubChem CID13322670
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
SMILESCC(C)=CCC/C(C)=C/CCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-14(2)6-4-7-15(3)8-5-9-18(20)23-17-12-10-16(11-13-17)19(21)22/h6,8,10-13H,4-5,7,9H2,1-3H3/b15-8+
InChIKeyLSPWJHLKTVINKR-OVCLIPMQSA-N
XLogP4.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
CID 6383941
CID 174317395
CID 174317395
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate (CID 13322670) is (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate is CC(C)=CCC/C(C)=C/CCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is LSPWJHLKTVINKR-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H23NO4/c1-14(2)6-4-7-15(3)8-5-9-18(20)23-17-12-10-16(11-13-17)19(21)22/h6,8,10-13H,4-5,7,9H2,1-3H3/b15-8+.
What are the key properties of (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate?
(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 317.38 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 13322670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).