(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate

C14H18O2 — CID 139998257

IUPAC(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1cccc(C)c1)C(C)(C)C
InChIInChI=1S/C14H18O2/c1-10-7-6-8-12(9-10)16-13(15)11(2)14(3,4)5/h6-9H,2H2,1,3-5H3
InChIKeyCUIBWKZPMIKNID-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.50
Rot. Bonds2

About (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate

(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 139998257) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
PubChem CID139998257
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1cccc(C)c1)C(C)(C)C
InChIInChI=1S/C14H18O2/c1-10-7-6-8-12(9-10)16-13(15)11(2)14(3,4)5/h6-9H,2H2,1,3-5H3
InChIKeyCUIBWKZPMIKNID-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 134438565
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
bis(3-methylphenyl) pentanedioate
CID 70246036
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 174617791
hydroxy-methyl-(3-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 21154482
ethene;1-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxybenzene
CID 142857117
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate (CID 139998257) is (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)Oc1cccc(C)c1)C(C)(C)C.
What is the InChIKey of (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is CUIBWKZPMIKNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-7-6-8-12(9-10)16-13(15)11(2)14(3,4)5/h6-9H,2H2,1,3-5H3.
What are the key properties of (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 218.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 139998257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).