1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene

C24H42 — CID 15482197

IUPAC1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene
SMILESC=C1C(CCCCCC)=CC(CCCCCC)=C1CCCCCC
InChIInChI=1S/C24H42/c1-5-8-11-14-17-22-20-23(18-15-12-9-6-2)24(21(22)4)19-16-13-10-7-3/h20H,4-19H2,1-3H3
InChIKeyGQVOWGLIHGZIEC-UHFFFAOYSA-N
MW330.60 g/mol
LogP8.69
Rot. Bonds15

About 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene

1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene (PubChem CID 15482197) has the molecular formula C24H42 and a molecular weight of 330.60 g/mol. Its IUPAC name is 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene.

Molecular Properties

Compound Name1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene
PubChem CID15482197
Molecular FormulaC24H42
Molecular Weight330.60 g/mol
Exact Mass330.33
IUPAC Name1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene
SMILESC=C1C(CCCCCC)=CC(CCCCCC)=C1CCCCCC
InChIInChI=1S/C24H42/c1-5-8-11-14-17-22-20-23(18-15-12-9-6-2)24(21(22)4)19-16-13-10-7-3/h20H,4-19H2,1-3H3
InChIKeyGQVOWGLIHGZIEC-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,22-tetracosadecaene
CID 6443791
15-cis-4,4'-Diapophytoene
CID 14019219
(2Z)-3-Methyl-4-methylideneoct-2-ene
CID 121232770
Sylveterpinolene
CID 524200
4,4'-Diapo-zeta-carotene
CID 11315692
4,4'-Diapophytofluene
CID 16061258
(E,E,E)-alpha-Springene
CID 5365883
Cembrene C
CID 14336535
Cyclopentene, 1-butyl-
CID 137594
All-trans-4,4'-diapophytoene
CID 5377880
1,3,6,9-Nonadecatetraene, (3Z,6Z,9Z)-
CID 6440707
7-Ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene
CID 14753114

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene?
The IUPAC name of 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene (CID 15482197) is 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene.
What is the SMILES notation for 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene?
The canonical SMILES for 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene is C=C1C(CCCCCC)=CC(CCCCCC)=C1CCCCCC.
What is the InChIKey of 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene?
The InChIKey is GQVOWGLIHGZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42/c1-5-8-11-14-17-22-20-23(18-15-12-9-6-2)24(21(22)4)19-16-13-10-7-3/h20H,4-19H2,1-3H3.
What are the key properties of 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene?
1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene has a molecular weight of 330.60 g/mol, XLogP of 8.69, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trihexyl-5-methylidenecyclopenta-1,3-diene is sourced from PubChem (CID 15482197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).