4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene

C37H54 — CID 143490711

IUPAC4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene
SMILESC=C(C)c1cccc(C)c1.C=CC.CCC.CCCCCCCc1ccc(-c2ccccc2C)c(C)c1
InChIInChI=1S/C21H28.C10H12.C3H8.C3H6/c1-4-5-6-7-8-12-19-14-15-21(18(3)16-19)20-13-10-9-11-17(20)2;1-8(2)10-6-4-5-9(3)7-10;2*1-3-2/h9-11,13-16H,4-8,12H2,1-3H3;4-7H,1H2,2-3H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyTWHIUZPOFGXTTE-UHFFFAOYSA-N
MW498.84 g/mol
LogP12.12
Rot. Bonds8

About 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene

4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene (PubChem CID 143490711) has the molecular formula C37H54 and a molecular weight of 498.84 g/mol. Its IUPAC name is 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene.

Molecular Properties

Compound Name4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene
PubChem CID143490711
Molecular FormulaC37H54
Molecular Weight498.84 g/mol
Exact Mass498.42
IUPAC Name4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene
SMILESC=C(C)c1cccc(C)c1.C=CC.CCC.CCCCCCCc1ccc(-c2ccccc2C)c(C)c1
InChIInChI=1S/C21H28.C10H12.C3H8.C3H6/c1-4-5-6-7-8-12-19-14-15-21(18(3)16-19)20-13-10-9-11-17(20)2;1-8(2)10-6-4-5-9(3)7-10;2*1-3-2/h9-11,13-16H,4-8,12H2,1-3H3;4-7H,1H2,2-3H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyTWHIUZPOFGXTTE-UHFFFAOYSA-N
XLogP12.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 512.12
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'}

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Related Compounds

4-[6-(4-ethylphenyl)hexyl]-2-methyl-1-(2-methylphenyl)benzene
CID 143490654
2-pentylnaphthalene;prop-1-ene
CID 173098363
1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone
CID 142228673
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane
CID 143490657
1-methyl-3-oct-1-en-2-ylbenzene
CID 102357647
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
[3-methyl-4-(4-pentylphenyl)phenyl]methanol
CID 134271046
acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
1,2-dimethyl-4-octylbenzene
CID 14044616

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene?
The IUPAC name of 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene (CID 143490711) is 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene.
What is the SMILES notation for 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene?
The canonical SMILES for 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene is C=C(C)c1cccc(C)c1.C=CC.CCC.CCCCCCCc1ccc(-c2ccccc2C)c(C)c1.
What is the InChIKey of 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene?
The InChIKey is TWHIUZPOFGXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28.C10H12.C3H8.C3H6/c1-4-5-6-7-8-12-19-14-15-21(18(3)16-19)20-13-10-9-11-17(20)2;1-8(2)10-6-4-5-9(3)7-10;2*1-3-2/h9-11,13-16H,4-8,12H2,1-3H3;4-7H,1H2,2-3H3;3H2,1-2H3;3H,1H2,2H3.
What are the key properties of 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene?
4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene has a molecular weight of 498.84 g/mol, XLogP of 12.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene is sourced from PubChem (CID 143490711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).