(2-methylphenyl) 3-butoxybenzoate

C18H20O3 — CID 23012315

IUPAC(2-methylphenyl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccccc2C)c1
InChIInChI=1S/C18H20O3/c1-3-4-12-20-16-10-7-9-15(13-16)18(19)21-17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3
InChIKeyLQGRYSQAVNZYOM-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.39
Rot. Bonds6

About (2-methylphenyl) 3-butoxybenzoate

(2-methylphenyl) 3-butoxybenzoate (PubChem CID 23012315) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2-methylphenyl) 3-butoxybenzoate.

Molecular Properties

Compound Name(2-methylphenyl) 3-butoxybenzoate
PubChem CID23012315
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(2-methylphenyl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccccc2C)c1
InChIInChI=1S/C18H20O3/c1-3-4-12-20-16-10-7-9-15(13-16)18(19)21-17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3
InChIKeyLQGRYSQAVNZYOM-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(4-iodophenyl) 3-butoxybenzoate
CID 17086611
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
(2-methylphenyl) 3-bromobenzoate
CID 530789
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
methyl 3-octoxybenzoate
CID 72706029
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-butoxybenzoate?
The IUPAC name of (2-methylphenyl) 3-butoxybenzoate (CID 23012315) is (2-methylphenyl) 3-butoxybenzoate.
What is the SMILES notation for (2-methylphenyl) 3-butoxybenzoate?
The canonical SMILES for (2-methylphenyl) 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccccc2C)c1.
What is the InChIKey of (2-methylphenyl) 3-butoxybenzoate?
The InChIKey is LQGRYSQAVNZYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-4-12-20-16-10-7-9-15(13-16)18(19)21-17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of (2-methylphenyl) 3-butoxybenzoate?
(2-methylphenyl) 3-butoxybenzoate has a molecular weight of 284.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-butoxybenzoate is sourced from PubChem (CID 23012315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).