1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene

C45H64 — CID 144513860

IUPAC1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene
SMILESC=C(C)/C(C)=C/C=C\C.C=C(CCc1cccc(C(C)(C)C)c1)c1ccc(CCCC)c(C)c1.CCCCc1ccccc1C
InChIInChI=1S/C25H34.C11H16.C9H14/c1-7-8-11-22-15-16-23(17-20(22)3)19(2)13-14-21-10-9-12-24(18-21)25(4,5)6;1-3-4-8-11-9-6-5-7-10(11)2;1-5-6-7-9(4)8(2)3/h9-10,12,15-18H,2,7-8,11,13-14H2,1,3-6H3;5-7,9H,3-4,8H2,1-2H3;5-7H,2H2,1,3-4H3/b;;6-5-,9-7+
InChIKeyOAJVMMBJERAEMB-NQHVARNFSA-N
MW605.01 g/mol
LogP13.70
Rot. Bonds12

About 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene

1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene (PubChem CID 144513860) has the molecular formula C45H64 and a molecular weight of 605.01 g/mol. Its IUPAC name is 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene
PubChem CID144513860
Molecular FormulaC45H64
Molecular Weight605.01 g/mol
Exact Mass604.50
IUPAC Name1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene
SMILESC=C(C)/C(C)=C/C=C\C.C=C(CCc1cccc(C(C)(C)C)c1)c1ccc(CCCC)c(C)c1.CCCCc1ccccc1C
InChIInChI=1S/C25H34.C11H16.C9H14/c1-7-8-11-22-15-16-23(17-20(22)3)19(2)13-14-21-10-9-12-24(18-21)25(4,5)6;1-3-4-8-11-9-6-5-7-10(11)2;1-5-6-7-9(4)8(2)3/h9-10,12,15-18H,2,7-8,11,13-14H2,1,3-6H3;5-7,9H,3-4,8H2,1-2H3;5-7H,2H2,1,3-4H3/b;;6-5-,9-7+
InChIKeyOAJVMMBJERAEMB-NQHVARNFSA-N
XLogP13.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 513.70
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

1-butyl-4-[4-(3-ethylphenyl)-3-methylbut-1-en-2-yl]-2-methylbenzene;ethane;(Z)-hept-2-ene;(3E)-2,3,6-trimethylhepta-1,3,5-triene
CID 144513932
4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene
CID 142057548
4-but-1-en-2-yl-1-hexyl-2-methylbenzene
CID 142931159
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
CID 144513943
1-[5-(3,4-dimethylphenyl)pent-1-en-2-yl]-4-hept-1-en-2-yl-2-methylbenzene
CID 91498311
1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]but-3-enyl]benzene
CID 143090166
butane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
CID 144514373
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
CID 142267466
1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
CID 158558056

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene?
The IUPAC name of 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene (CID 144513860) is 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene.
What is the SMILES notation for 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene?
The canonical SMILES for 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene is C=C(C)/C(C)=C/C=C\C.C=C(CCc1cccc(C(C)(C)C)c1)c1ccc(CCCC)c(C)c1.CCCCc1ccccc1C.
What is the InChIKey of 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene?
The InChIKey is OAJVMMBJERAEMB-NQHVARNFSA-N. The full InChI is InChI=1S/C25H34.C11H16.C9H14/c1-7-8-11-22-15-16-23(17-20(22)3)19(2)13-14-21-10-9-12-24(18-21)25(4,5)6;1-3-4-8-11-9-6-5-7-10(11)2;1-5-6-7-9(4)8(2)3/h9-10,12,15-18H,2,7-8,11,13-14H2,1,3-6H3;5-7,9H,3-4,8H2,1-2H3;5-7H,2H2,1,3-4H3/b;;6-5-,9-7+.
What are the key properties of 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene?
1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene has a molecular weight of 605.01 g/mol, XLogP of 13.70, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 144513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).