butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate

C23H30O4 — CID 70234779

IUPACbutyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
SMILESCCCCOC(=O)c1cccc(C)c1.Cc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C12H16O2.C11H14O2/c1-3-4-8-14-12(13)11-7-5-6-10(2)9-11;1-8(2)13-11(12)10-6-4-5-9(3)7-10/h5-7,9H,3-4,8H2,1-2H3;4-8H,1-3H3
InChIKeyVRYHGYOJQAISDZ-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.51
Rot. Bonds6

About butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate

butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate (PubChem CID 70234779) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate.

Molecular Properties

Compound Namebutyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
PubChem CID70234779
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Namebutyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
SMILESCCCCOC(=O)c1cccc(C)c1.Cc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C12H16O2.C11H14O2/c1-3-4-8-14-12(13)11-7-5-6-10(2)9-11;1-8(2)13-11(12)10-6-4-5-9(3)7-10/h5-7,9H,3-4,8H2,1-2H3;4-8H,1-3H3
InChIKeyVRYHGYOJQAISDZ-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 3-methylbenzoate
CID 530478
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate
CID 11566062
pentadecan-2-yl 3-methylbenzoate
CID 531573
butyl 3-carbamoylbenzoate
CID 112725414
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
tridecan-5-yl 3-methylbenzoate
CID 531568
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
tetradecan-4-yl 3-methylbenzoate
CID 531571
1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate
CID 91733642

Frequently Asked Questions

What is the IUPAC name of butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate?
The IUPAC name of butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate (CID 70234779) is butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate.
What is the SMILES notation for butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate?
The canonical SMILES for butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate is CCCCOC(=O)c1cccc(C)c1.Cc1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate?
The InChIKey is VRYHGYOJQAISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H14O2/c1-3-4-8-14-12(13)11-7-5-6-10(2)9-11;1-8(2)13-11(12)10-6-4-5-9(3)7-10/h5-7,9H,3-4,8H2,1-2H3;4-8H,1-3H3.
What are the key properties of butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate?
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate has a molecular weight of 370.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate is sourced from PubChem (CID 70234779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).