4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione

C26H42O2 — CID 57035908

IUPAC4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione
SMILESCC(=O)C(CC=C(C)CCC=C(C)C)CCC(=O)C1CC(C(C)C)CC=C1C
InChIInChI=1S/C26H42O2/c1-18(2)9-8-10-20(5)11-13-23(22(7)27)15-16-26(28)25-17-24(19(3)4)14-12-21(25)6/h9,11-12,19,23-25H,8,10,13-17H2,1-7H3
InChIKeyAUZCOGLSJJYYMZ-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.25
Rot. Bonds11

About 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione

4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione (PubChem CID 57035908) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione
PubChem CID57035908
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione
SMILESCC(=O)C(CC=C(C)CCC=C(C)C)CCC(=O)C1CC(C(C)C)CC=C1C
InChIInChI=1S/C26H42O2/c1-18(2)9-8-10-20(5)11-13-23(22(7)27)15-16-26(28)25-17-24(19(3)4)14-12-21(25)6/h9,11-12,19,23-25H,8,10,13-17H2,1-7H3
InChIKeyAUZCOGLSJJYYMZ-UHFFFAOYSA-N
XLogP7.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one
CID 177042650
1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 98101226
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
2-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one
CID 21260239
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
CID 164597146
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
1-[4-[(4E)-5,9-dimethyldeca-4,8-dien-2-yl]phenyl]ethanone
CID 155128526
(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyl-N,N-di(propan-2-yl)octacosa-2,6,10,14,18,22,26-heptaenamide
CID 11307844
(6E,9R)-2,6,14-trimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6,13-triene
CID 101024695
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione (CID 57035908) is 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione is CC(=O)C(CC=C(C)CCC=C(C)C)CCC(=O)C1CC(C(C)C)CC=C1C.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione?
The InChIKey is AUZCOGLSJJYYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-18(2)9-8-10-20(5)11-13-23(22(7)27)15-16-26(28)25-17-24(19(3)4)14-12-21(25)6/h9,11-12,19,23-25H,8,10,13-17H2,1-7H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione?
4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione has a molecular weight of 386.62 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione is sourced from PubChem (CID 57035908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).