1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene

C29H48 — CID 123795162

IUPAC1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene
SMILESCCCCC=C(CCCC)C(CC(C)CC)=C(c1ccc(C)c(C)c1C)C(C)C
InChIInChI=1S/C29H48/c1-10-13-15-17-26(16-14-11-2)28(20-22(6)12-3)29(21(4)5)27-19-18-23(7)24(8)25(27)9/h17-19,21-22H,10-16,20H2,1-9H3
InChIKeyAJMCPMIHLBFLMD-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.76
Rot. Bonds12

About 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene

1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene (PubChem CID 123795162) has the molecular formula C29H48 and a molecular weight of 396.70 g/mol. Its IUPAC name is 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene
PubChem CID123795162
Molecular FormulaC29H48
Molecular Weight396.70 g/mol
Exact Mass396.38
IUPAC Name1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene
SMILESCCCCC=C(CCCC)C(CC(C)CC)=C(c1ccc(C)c(C)c1C)C(C)C
InChIInChI=1S/C29H48/c1-10-13-15-17-26(16-14-11-2)28(20-22(6)12-3)29(21(4)5)27-19-18-23(7)24(8)25(27)9/h17-19,21-22H,10-16,20H2,1-9H3
InChIKeyAJMCPMIHLBFLMD-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
CID 143728403
[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
CID 129151737
1,2,3-trimethyl-4-oct-1-enylbenzene
CID 173045984
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one
CID 141279975
2,3-dimethyl-6-octylphenol
CID 141122420
but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene
CID 155697632
1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
CID 70008844
1,2,4-trimethyl-3-oct-1-enylbenzene
CID 150667765
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
(2Z)-2-pentylidene-8-phenyloctanamide
CID 118453451
2-butyl-1-phenylnon-2-en-1-one
CID 57359358

Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene?
The IUPAC name of 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene (CID 123795162) is 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene.
What is the SMILES notation for 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene?
The canonical SMILES for 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene is CCCCC=C(CCCC)C(CC(C)CC)=C(c1ccc(C)c(C)c1C)C(C)C.
What is the InChIKey of 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene?
The InChIKey is AJMCPMIHLBFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48/c1-10-13-15-17-26(16-14-11-2)28(20-22(6)12-3)29(21(4)5)27-19-18-23(7)24(8)25(27)9/h17-19,21-22H,10-16,20H2,1-9H3.
What are the key properties of 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene?
1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene has a molecular weight of 396.70 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene is sourced from PubChem (CID 123795162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).