(3-chlorophenyl) 3-methylbut-2-enoate

C11H11ClO2 — CID 12733013

IUPAC(3-chlorophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C11H11ClO2/c1-8(2)6-11(13)14-10-5-3-4-9(12)7-10/h3-7H,1-2H3
InChIKeyIPHQZCVDPSYWOR-UHFFFAOYSA-N
MW210.66 g/mol
LogP3.21
Rot. Bonds2

About (3-chlorophenyl) 3-methylbut-2-enoate

(3-chlorophenyl) 3-methylbut-2-enoate (PubChem CID 12733013) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (3-chlorophenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(3-chlorophenyl) 3-methylbut-2-enoate
PubChem CID12733013
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(3-chlorophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C11H11ClO2/c1-8(2)6-11(13)14-10-5-3-4-9(12)7-10/h3-7H,1-2H3
InChIKeyIPHQZCVDPSYWOR-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.21
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

(3-chlorophenyl) prop-2-enoate
CID 10241458
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
1-O-(3-chlorophenyl) 4-O-(2,4-dichlorophenyl) (E)-but-2-enedioate
CID 91734070
1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate
CID 91734075
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate
CID 82531870
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 3-methylbut-2-enoate?
The IUPAC name of (3-chlorophenyl) 3-methylbut-2-enoate (CID 12733013) is (3-chlorophenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (3-chlorophenyl) 3-methylbut-2-enoate?
The canonical SMILES for (3-chlorophenyl) 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 3-methylbut-2-enoate?
The InChIKey is IPHQZCVDPSYWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-8(2)6-11(13)14-10-5-3-4-9(12)7-10/h3-7H,1-2H3.
What are the key properties of (3-chlorophenyl) 3-methylbut-2-enoate?
(3-chlorophenyl) 3-methylbut-2-enoate has a molecular weight of 210.66 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 12733013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).