(E)-1-(4-nitrophenyl)octadec-1-en-3-one

C24H37NO3 — CID 122364810

IUPAC(E)-1-(4-nitrophenyl)octadec-1-en-3-one
SMILESCCCCCCCCCCCCCCCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(26)21-18-22-16-19-23(20-17-22)25(27)28/h16-21H,2-15H2,1H3/b21-18+
InChIKeyHEDBVLMJSJHFGH-DYTRJAOYSA-N
MW387.56 g/mol
LogP7.66
Rot. Bonds17

About (E)-1-(4-nitrophenyl)octadec-1-en-3-one

(E)-1-(4-nitrophenyl)octadec-1-en-3-one (PubChem CID 122364810) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)octadec-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)octadec-1-en-3-one
PubChem CID122364810
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name(E)-1-(4-nitrophenyl)octadec-1-en-3-one
SMILESCCCCCCCCCCCCCCCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(26)21-18-22-16-19-23(20-17-22)25(27)28/h16-21H,2-15H2,1H3/b21-18+
InChIKeyHEDBVLMJSJHFGH-DYTRJAOYSA-N
XLogP7.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
CID 97355451
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
4-nitro-N-octadecanoylbenzamide
CID 102032095
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)octadec-1-en-3-one?
The IUPAC name of (E)-1-(4-nitrophenyl)octadec-1-en-3-one (CID 122364810) is (E)-1-(4-nitrophenyl)octadec-1-en-3-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)octadec-1-en-3-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)octadec-1-en-3-one is CCCCCCCCCCCCCCCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)octadec-1-en-3-one?
The InChIKey is HEDBVLMJSJHFGH-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(26)21-18-22-16-19-23(20-17-22)25(27)28/h16-21H,2-15H2,1H3/b21-18+.
What are the key properties of (E)-1-(4-nitrophenyl)octadec-1-en-3-one?
(E)-1-(4-nitrophenyl)octadec-1-en-3-one has a molecular weight of 387.56 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)octadec-1-en-3-one is sourced from PubChem (CID 122364810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).