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

C43H68 — CID 144513932

IUPAC1-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
SMILESC/C=C\CCCC.C=C(C)/C(C)=C/C=C(C)C.C=C(c1ccc(CCCC)c(C)c1)C(C)Cc1cccc(CC)c1.CC
InChIInChI=1S/C24H32.C10H16.C7H14.C2H6/c1-6-8-12-23-13-14-24(16-19(23)4)20(5)18(3)15-22-11-9-10-21(7-2)17-22;1-8(2)6-7-10(5)9(3)4;1-3-5-7-6-4-2;1-2/h9-11,13-14,16-18H,5-8,12,15H2,1-4H3;6-7H,3H2,1-2,4-5H3;3,5H,4,6-7H2,1-2H3;1-2H3/b;10-7+;5-3-;
InChIKeyIDRIZHGSBXPOMM-MIKQZDHISA-N
MW585.02 g/mol
LogP14.05
Rot. Bonds13

About 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

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 (PubChem CID 144513932) has the molecular formula C43H68 and a molecular weight of 585.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID144513932
Molecular FormulaC43H68
Molecular Weight585.02 g/mol
Exact Mass584.53
IUPAC Name1-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
SMILESC/C=C\CCCC.C=C(C)/C(C)=C/C=C(C)C.C=C(c1ccc(CCCC)c(C)c1)C(C)Cc1cccc(CC)c1.CC
InChIInChI=1S/C24H32.C10H16.C7H14.C2H6/c1-6-8-12-23-13-14-24(16-19(23)4)20(5)18(3)15-22-11-9-10-21(7-2)17-22;1-8(2)6-7-10(5)9(3)4;1-3-5-7-6-4-2;1-2/h9-11,13-14,16-18H,5-8,12,15H2,1-4H3;6-7H,3H2,1-2,4-5H3;3,5H,4,6-7H2,1-2H3;1-2H3/b;10-7+;5-3-;
InChIKeyIDRIZHGSBXPOMM-MIKQZDHISA-N
XLogP14.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
4-ethyl-2-methyl-1-(8-methylnon-8-enyl)benzene
CID 174085022
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
4-but-1-en-2-yl-1-hexyl-2-methylbenzene
CID 142931159
butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
CID 144513889
ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
CID 142267466
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
1-(3-ethylphenyl)-3-methylbut-3-en-2-amine
CID 170419567
butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene
CID 144513808
1-(3-ethylphenyl)propan-2-ol
CID 85092525
2-[3-[(Z)-2-ethenylideneoct-6-enyl]phenyl]propanoic acid
CID 143113792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\CCCC.C=C(C)/C(C)=C/C=C(C)C.C=C(c1ccc(CCCC)c(C)c1)C(C)Cc1cccc(CC)c1.CC.
What is the InChIKey of 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?
The InChIKey is IDRIZHGSBXPOMM-MIKQZDHISA-N. The full InChI is InChI=1S/C24H32.C10H16.C7H14.C2H6/c1-6-8-12-23-13-14-24(16-19(23)4)20(5)18(3)15-22-11-9-10-21(7-2)17-22;1-8(2)6-7-10(5)9(3)4;1-3-5-7-6-4-2;1-2/h9-11,13-14,16-18H,5-8,12,15H2,1-4H3;6-7H,3H2,1-2,4-5H3;3,5H,4,6-7H2,1-2H3;1-2H3/b;10-7+;5-3-;.
What are the key properties of 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?
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 has a molecular weight of 585.02 g/mol, XLogP of 14.05, 13 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-ethylphenyl)-3-methylbut-1-en-2-yl]-2-methylbenzene;ethane;(Z)-hept-2-ene;(3E)-2,3,6-trimethylhepta-1,3,5-triene is sourced from PubChem (CID 144513932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).