2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene

C26H46 — CID 90868296

IUPAC2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)C1C=CC(C=CC(C)(C)C(C)(C)CC(C)(C)C(C)C)=CC1
InChIInChI=1S/C26H46/c1-12-23(4,5)22-15-13-21(14-16-22)17-18-25(8,9)26(10,11)19-24(6,7)20(2)3/h13-15,17-18,20,22H,12,16,19H2,1-11H3
InChIKeyHBFKEACIVHHYDB-UHFFFAOYSA-N
MW358.65 g/mol
LogP8.61
Rot. Bonds8

About 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene

2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene (PubChem CID 90868296) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene
PubChem CID90868296
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)C1C=CC(C=CC(C)(C)C(C)(C)CC(C)(C)C(C)C)=CC1
InChIInChI=1S/C26H46/c1-12-23(4,5)22-15-13-21(14-16-22)17-18-25(8,9)26(10,11)19-24(6,7)20(2)3/h13-15,17-18,20,22H,12,16,19H2,1-11H3
InChIKeyHBFKEACIVHHYDB-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Beta-Carotene
CID 5280489
Beta-Phellandrene
CID 11142
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Germacrene D
CID 5317570
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
(-)-beta-Phellandrene
CID 443161
Sesquiphellandrene
CID 519764
gamma-Carotene
CID 5280791

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene (CID 90868296) is 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene is CCC(C)(C)C1C=CC(C=CC(C)(C)C(C)(C)CC(C)(C)C(C)C)=CC1.
What is the InChIKey of 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene?
The InChIKey is HBFKEACIVHHYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-12-23(4,5)22-15-13-21(14-16-22)17-18-25(8,9)26(10,11)19-24(6,7)20(2)3/h13-15,17-18,20,22H,12,16,19H2,1-11H3.
What are the key properties of 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene?
2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene has a molecular weight of 358.65 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,6,6,7-heptamethyloct-1-enyl)-5-(2-methylbutan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 90868296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).