2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene

C18H26 — CID 144613975

IUPAC2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene
SMILESC=C/C(C)=C(\C=C)C1=C(CCCC)C(C)=CCC1
InChIInChI=1S/C18H26/c1-6-9-12-17-15(5)11-10-13-18(17)16(8-3)14(4)7-2/h7-8,11H,2-3,6,9-10,12-13H2,1,4-5H3/b16-14+
InChIKeyDJCPXLKWXMUAPT-JQIJEIRASA-N
MW242.41 g/mol
LogP5.90
Rot. Bonds6

About 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene

2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene (PubChem CID 144613975) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene
PubChem CID144613975
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene
SMILESC=C/C(C)=C(\C=C)C1=C(CCCC)C(C)=CCC1
InChIInChI=1S/C18H26/c1-6-9-12-17-15(5)11-10-13-18(17)16(8-3)14(4)7-2/h7-8,11H,2-3,6,9-10,12-13H2,1,4-5H3/b16-14+
InChIKeyDJCPXLKWXMUAPT-JQIJEIRASA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyridine;propane
CID 156737667
2-[(3E,5Z)-5-ethylidene-4-methylocta-1,3-dien-3-yl]-3-methylcyclohexa-1,3-diene
CID 142463304
1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512
butyl prop-2-enoate;1-chlorocyclobutene
CID 88629604
1-hexylcyclobutene
CID 86205685
butyl prop-2-enoate;cyclobutene-1-carboxylic acid
CID 87104912
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
3,4-dimethylocta-1,3-diene
CID 54003351
ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene
CID 143435257
butyl cyclobutene-1-carboxylate;ethenyl acetate
CID 87747316
1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
CID 144613405
1-butylcyclononene
CID 56981158

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene (CID 144613975) is 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene is C=C/C(C)=C(\C=C)C1=C(CCCC)C(C)=CCC1.
What is the InChIKey of 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
The InChIKey is DJCPXLKWXMUAPT-JQIJEIRASA-N. The full InChI is InChI=1S/C18H26/c1-6-9-12-17-15(5)11-10-13-18(17)16(8-3)14(4)7-2/h7-8,11H,2-3,6,9-10,12-13H2,1,4-5H3/b16-14+.
What are the key properties of 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene has a molecular weight of 242.41 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1-[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 144613975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).