heptane;4-methylbenzamide;1,2,4-trimethylbenzene

C24H37NO — CID 143814051

IUPACheptane;4-methylbenzamide;1,2,4-trimethylbenzene
SMILESCCCCCCC.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C8H9NO.C7H16/c1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)8(9)10;1-3-5-7-6-4-2/h4-6H,1-3H3;2-5H,1H3,(H2,9,10);3-7H2,1-2H3
InChIKeyJAZPRPQLSZBVBS-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.68
Rot. Bonds5

About heptane;4-methylbenzamide;1,2,4-trimethylbenzene

heptane;4-methylbenzamide;1,2,4-trimethylbenzene (PubChem CID 143814051) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is heptane;4-methylbenzamide;1,2,4-trimethylbenzene.

Molecular Properties

Compound Nameheptane;4-methylbenzamide;1,2,4-trimethylbenzene
PubChem CID143814051
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC Nameheptane;4-methylbenzamide;1,2,4-trimethylbenzene
SMILESCCCCCCC.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C8H9NO.C7H16/c1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)8(9)10;1-3-5-7-6-4-2/h4-6H,1-3H3;2-5H,1H3,(H2,9,10);3-7H2,1-2H3
InChIKeyJAZPRPQLSZBVBS-UHFFFAOYSA-N
XLogP6.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-dicarboxamide;undecanamide
CID 175165478
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
hexyl 3,4-dimethylbenzoate
CID 91752170
4-(heptylamino)-3-methylbenzamide
CID 43706885
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
4-octylbenzamide;hydrochloride
CID 131740255
N-hexyl-3,4-dimethylbenzamide
CID 4523484
ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 144816879
butane;ethane;1,2,4-trimethylbenzene
CID 143613706
triacontyl 4-methylbenzoate
CID 151561667
2-decylbenzene-1,4-dicarboxamide
CID 141297186

Frequently Asked Questions

What is the IUPAC name of heptane;4-methylbenzamide;1,2,4-trimethylbenzene?
The IUPAC name of heptane;4-methylbenzamide;1,2,4-trimethylbenzene (CID 143814051) is heptane;4-methylbenzamide;1,2,4-trimethylbenzene.
What is the SMILES notation for heptane;4-methylbenzamide;1,2,4-trimethylbenzene?
The canonical SMILES for heptane;4-methylbenzamide;1,2,4-trimethylbenzene is CCCCCCC.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1.
What is the InChIKey of heptane;4-methylbenzamide;1,2,4-trimethylbenzene?
The InChIKey is JAZPRPQLSZBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H9NO.C7H16/c1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)8(9)10;1-3-5-7-6-4-2/h4-6H,1-3H3;2-5H,1H3,(H2,9,10);3-7H2,1-2H3.
What are the key properties of heptane;4-methylbenzamide;1,2,4-trimethylbenzene?
heptane;4-methylbenzamide;1,2,4-trimethylbenzene has a molecular weight of 355.57 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;4-methylbenzamide;1,2,4-trimethylbenzene is sourced from PubChem (CID 143814051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).