1,2,3-trimethyl-4-oct-1-enylbenzene

C17H26 — CID 173045984

IUPAC1,2,3-trimethyl-4-oct-1-enylbenzene
SMILESCCCCCCC=Cc1ccc(C)c(C)c1C
InChIInChI=1S/C17H26/c1-5-6-7-8-9-10-11-17-13-12-14(2)15(3)16(17)4/h10-13H,5-9H2,1-4H3
InChIKeyMYQPKARESLZMHT-UHFFFAOYSA-N
MW230.39 g/mol
LogP5.60
Rot. Bonds6

About 1,2,3-trimethyl-4-oct-1-enylbenzene

1,2,3-trimethyl-4-oct-1-enylbenzene (PubChem CID 173045984) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-oct-1-enylbenzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-oct-1-enylbenzene
PubChem CID173045984
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name1,2,3-trimethyl-4-oct-1-enylbenzene
SMILESCCCCCCC=Cc1ccc(C)c(C)c1C
InChIInChI=1S/C17H26/c1-5-6-7-8-9-10-11-17-13-12-14(2)15(3)16(17)4/h10-13H,5-9H2,1-4H3
InChIKeyMYQPKARESLZMHT-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.60
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

1,2,4-trimethyl-3-oct-1-enylbenzene
CID 150667765
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
2-methyl-3-pentadec-1-enylphenol
CID 69052424
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
3-hept-1-enyl-2-methylphenol
CID 140713587
acetylene;2-methyl-3-[(E)-non-1-enyl]phenol
CID 142088594
2,5-bis(undec-1-enyl)furan
CID 90706742
4-dec-1-enylbenzene-1,3-diol
CID 140936059
2-[(E)-hept-1-enyl]-1,3-dimethylbenzene
CID 102152874
3-hept-1-enyl-1,2,4,5-tetramethylbenzene
CID 173045818
1-[(E)-hex-1-enyl]-2-methylbenzene
CID 143283238
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4-oct-1-enylbenzene?
The IUPAC name of 1,2,3-trimethyl-4-oct-1-enylbenzene (CID 173045984) is 1,2,3-trimethyl-4-oct-1-enylbenzene.
What is the SMILES notation for 1,2,3-trimethyl-4-oct-1-enylbenzene?
The canonical SMILES for 1,2,3-trimethyl-4-oct-1-enylbenzene is CCCCCCC=Cc1ccc(C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-oct-1-enylbenzene?
The InChIKey is MYQPKARESLZMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26/c1-5-6-7-8-9-10-11-17-13-12-14(2)15(3)16(17)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 1,2,3-trimethyl-4-oct-1-enylbenzene?
1,2,3-trimethyl-4-oct-1-enylbenzene has a molecular weight of 230.39 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-oct-1-enylbenzene is sourced from PubChem (CID 173045984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).