2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate

C15H19ClO2 — CID 155660625

IUPAC2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C15H19ClO2/c1-11(15(2,3)4)14(17)18-10-9-12-5-7-13(16)8-6-12/h5-8H,1,9-10H2,2-4H3
InChIKeyFZUVWIFLGHFOSE-UHFFFAOYSA-N
MW266.77 g/mol
LogP4.03
Rot. Bonds4

About 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate

2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 155660625) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
PubChem CID155660625
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C15H19ClO2/c1-11(15(2,3)4)14(17)18-10-9-12-5-7-13(16)8-6-12/h5-8H,1,9-10H2,2-4H3
InChIKeyFZUVWIFLGHFOSE-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate
CID 155660628
2-(4-chlorophenyl)ethyl carbamate
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CID 91715952
2-chloro-4-(4-chlorophenyl)-2-methylbutanamide
CID 67225206
1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene
CID 142585540
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CID 19357551
6-(4-chlorophenyl)hexyl acetate
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2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
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2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
1-chloro-4-(2-chlorosulfonyloxyethyl)benzene
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ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate (CID 155660625) is 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OCCc1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is FZUVWIFLGHFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-11(15(2,3)4)14(17)18-10-9-12-5-7-13(16)8-6-12/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate?
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 266.77 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 155660625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).