5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate

C22H25NO4 — CID 174349764

IUPAC5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate
SMILESCC(=O)OCCCCCOC(=O)C(C#N)=C1C=C(c2ccccc2)CCC1
InChIInChI=1S/C22H25NO4/c1-17(24)26-13-6-3-7-14-27-22(25)21(16-23)20-12-8-11-19(15-20)18-9-4-2-5-10-18/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3
InChIKeyFDNPDQYCLGTGGZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.35
Rot. Bonds8

About 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate

5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate (PubChem CID 174349764) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate.

Molecular Properties

Compound Name5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate
PubChem CID174349764
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate
SMILESCC(=O)OCCCCCOC(=O)C(C#N)=C1C=C(c2ccccc2)CCC1
InChIInChI=1S/C22H25NO4/c1-17(24)26-13-6-3-7-14-27-22(25)21(16-23)20-12-8-11-19(15-20)18-9-4-2-5-10-18/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3
InChIKeyFDNPDQYCLGTGGZ-UHFFFAOYSA-N
XLogP4.35
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
CID 146177832
dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
CID 171833712
ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
CID 143062914
(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile
CID 171833755
3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate
CID 155221940
11-acetyloxyundecyl acetate
CID 87784419
12-pyridin-2-yloxydodecyl acetate
CID 70684250
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate
CID 174349458
22-acetyloxydocosanoic acid
CID 91481566
13-acetyloxytridecanoic acid
CID 10084643
4-(N-phenylanilino)butyl acetate
CID 2782353

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
The IUPAC name of 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate (CID 174349764) is 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate.
What is the SMILES notation for 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
The canonical SMILES for 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate is CC(=O)OCCCCCOC(=O)C(C#N)=C1C=C(c2ccccc2)CCC1.
What is the InChIKey of 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
The InChIKey is FDNPDQYCLGTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-17(24)26-13-6-3-7-14-27-22(25)21(16-23)20-12-8-11-19(15-20)18-9-4-2-5-10-18/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3.
What are the key properties of 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate has a molecular weight of 367.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate is sourced from PubChem (CID 174349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).