4-but-1-en-2-yl-1-hexyl-2-methylbenzene

C17H26 — CID 142931159

IUPAC4-but-1-en-2-yl-1-hexyl-2-methylbenzene
SMILESC=C(CC)c1ccc(CCCCCC)c(C)c1
InChIInChI=1S/C17H26/c1-5-7-8-9-10-16-11-12-17(13-15(16)4)14(3)6-2/h11-13H,3,5-10H2,1-2,4H3
InChIKeyKBFBLBLSVRRTKN-UHFFFAOYSA-N
MW230.39 g/mol
LogP5.54
Rot. Bonds7

About 4-but-1-en-2-yl-1-hexyl-2-methylbenzene

4-but-1-en-2-yl-1-hexyl-2-methylbenzene (PubChem CID 142931159) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is 4-but-1-en-2-yl-1-hexyl-2-methylbenzene.

Molecular Properties

Compound Name4-but-1-en-2-yl-1-hexyl-2-methylbenzene
PubChem CID142931159
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name4-but-1-en-2-yl-1-hexyl-2-methylbenzene
SMILESC=C(CC)c1ccc(CCCCCC)c(C)c1
InChIInChI=1S/C17H26/c1-5-7-8-9-10-16-11-12-17(13-15(16)4)14(3)6-2/h11-13H,3,5-10H2,1-2,4H3
InChIKeyKBFBLBLSVRRTKN-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.54
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

3-methyl-4-octylphenol
CID 67863636
ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
CID 142267466
3-methyl-4-octylaniline
CID 139523093
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
4-(chloromethyl)-1-dodecyl-2-methylbenzene
CID 102093767
1-[5-(3,4-dimethylphenyl)pent-1-en-2-yl]-4-hept-1-en-2-yl-2-methylbenzene
CID 91498311
5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid
CID 170344781
2,4-dimethyl-5-pentadecylphenol
CID 166008290
(3-methyl-4-tridecylphenyl)urea
CID 59703142
3,4-didodecylbenzoic acid
CID 71073316
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-1-hexyl-2-methylbenzene?
The IUPAC name of 4-but-1-en-2-yl-1-hexyl-2-methylbenzene (CID 142931159) is 4-but-1-en-2-yl-1-hexyl-2-methylbenzene.
What is the SMILES notation for 4-but-1-en-2-yl-1-hexyl-2-methylbenzene?
The canonical SMILES for 4-but-1-en-2-yl-1-hexyl-2-methylbenzene is C=C(CC)c1ccc(CCCCCC)c(C)c1.
What is the InChIKey of 4-but-1-en-2-yl-1-hexyl-2-methylbenzene?
The InChIKey is KBFBLBLSVRRTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26/c1-5-7-8-9-10-16-11-12-17(13-15(16)4)14(3)6-2/h11-13H,3,5-10H2,1-2,4H3.
What are the key properties of 4-but-1-en-2-yl-1-hexyl-2-methylbenzene?
4-but-1-en-2-yl-1-hexyl-2-methylbenzene has a molecular weight of 230.39 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-1-hexyl-2-methylbenzene is sourced from PubChem (CID 142931159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).