hexane;methyl 4-methylbenzoate

C15H24O2 — CID 143689226

IUPAChexane;methyl 4-methylbenzoate
SMILESCCCCCC.COC(=O)c1ccc(C)cc1
InChIInChI=1S/C9H10O2.C6H14/c1-7-3-5-8(6-4-7)9(10)11-2;1-3-5-6-4-2/h3-6H,1-2H3;3-6H2,1-2H3
InChIKeyRXHZNABJZMHQRL-UHFFFAOYSA-N
MW236.36 g/mol
LogP4.37
Rot. Bonds4

About hexane;methyl 4-methylbenzoate

hexane;methyl 4-methylbenzoate (PubChem CID 143689226) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is hexane;methyl 4-methylbenzoate.

Molecular Properties

Compound Namehexane;methyl 4-methylbenzoate
PubChem CID143689226
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Namehexane;methyl 4-methylbenzoate
SMILESCCCCCC.COC(=O)c1ccc(C)cc1
InChIInChI=1S/C9H10O2.C6H14/c1-7-3-5-8(6-4-7)9(10)11-2;1-3-5-6-4-2/h3-6H,1-2H3;3-6H2,1-2H3
InChIKeyRXHZNABJZMHQRL-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-nonanoylbenzoate
CID 70923237
triacontyl 4-methylbenzoate
CID 151561667
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate
CID 118119633
hexanoyl 4-methylbenzoate
CID 154360764
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl benzoate;pentane
CID 142510193

Frequently Asked Questions

What is the IUPAC name of hexane;methyl 4-methylbenzoate?
The IUPAC name of hexane;methyl 4-methylbenzoate (CID 143689226) is hexane;methyl 4-methylbenzoate.
What is the SMILES notation for hexane;methyl 4-methylbenzoate?
The canonical SMILES for hexane;methyl 4-methylbenzoate is CCCCCC.COC(=O)c1ccc(C)cc1.
What is the InChIKey of hexane;methyl 4-methylbenzoate?
The InChIKey is RXHZNABJZMHQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C6H14/c1-7-3-5-8(6-4-7)9(10)11-2;1-3-5-6-4-2/h3-6H,1-2H3;3-6H2,1-2H3.
What are the key properties of hexane;methyl 4-methylbenzoate?
hexane;methyl 4-methylbenzoate has a molecular weight of 236.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methyl 4-methylbenzoate is sourced from PubChem (CID 143689226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).