[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate

C22H32O4 — CID 162828692

IUPAC[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
SMILESCC(=O)OCC(CCC=C(C)C)C1CCC(C)=CCC=C(C=O)C1C=O
InChIInChI=1S/C22H32O4/c1-16(2)7-5-10-20(15-26-18(4)25)21-12-11-17(3)8-6-9-19(13-23)22(21)14-24/h7-9,13-14,20-22H,5-6,10-12,15H2,1-4H3
InChIKeyYQUKFUMDEVAPHO-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.60
Rot. Bonds8

About [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate

[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate (PubChem CID 162828692) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate.

Molecular Properties

Compound Name[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
PubChem CID162828692
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
SMILESCC(=O)OCC(CCC=C(C)C)C1CCC(C)=CCC=C(C=O)C1C=O
InChIInChI=1S/C22H32O4/c1-16(2)7-5-10-20(15-26-18(4)25)21-12-11-17(3)8-6-9-19(13-23)22(21)14-24/h7-9,13-14,20-22H,5-6,10-12,15H2,1-4H3
InChIKeyYQUKFUMDEVAPHO-UHFFFAOYSA-N
XLogP4.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767
(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890853
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
5-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]hex-4-en-1-ol
CID 122522261
[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
CID 162880334
[6,10-dimethyl-2-(4-methylcyclohex-3-en-1-yl)undeca-5,9-dien-2-yl]-methanidylazanium
CID 163157331
[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] formate
CID 87471905
[(2S)-2-[(1R,3R)-2,3-dihydroxycyclopentyl]-2-hydroxyethyl] acetate
CID 130243888
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
CID 10035971
(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
CID 101218486

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate?
The IUPAC name of [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate (CID 162828692) is [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate.
What is the SMILES notation for [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate?
The canonical SMILES for [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate is CC(=O)OCC(CCC=C(C)C)C1CCC(C)=CCC=C(C=O)C1C=O.
What is the InChIKey of [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate?
The InChIKey is YQUKFUMDEVAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-16(2)7-5-10-20(15-26-18(4)25)21-12-11-17(3)8-6-9-19(13-23)22(21)14-24/h7-9,13-14,20-22H,5-6,10-12,15H2,1-4H3.
What are the key properties of [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate?
[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate is sourced from PubChem (CID 162828692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).