3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid

C11H11ClO3 — CID 106436639

IUPAC3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
SMILESC/C(=C/Cl)COc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11ClO3/c1-8(6-12)7-15-10-4-2-3-9(5-10)11(13)14/h2-6H,7H2,1H3,(H,13,14)/b8-6-
InChIKeyRBDGXPIPQIZILJ-VURMDHGXSA-N
MW226.66 g/mol
LogP2.91
Rot. Bonds4

About 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid

3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid (PubChem CID 106436639) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
PubChem CID106436639
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
SMILESC/C(=C/Cl)COc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11ClO3/c1-8(6-12)7-15-10-4-2-3-9(5-10)11(13)14/h2-6H,7H2,1H3,(H,13,14)/b8-6-
InChIKeyRBDGXPIPQIZILJ-VURMDHGXSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(Z)-3-chloro-2-methylprop-2-enoxy]-3-fluorobenzene
CID 106440271
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine
CID 106436789
3-[(Z)-2-methylpent-2-enoxy]benzamide
CID 156902473
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 16784050
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine
CID 106436816
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43214257
3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
CID 165145784
3-(4-carboxy-2,7-dioxooctoxy)benzoic acid
CID 157398355

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid?
The IUPAC name of 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid (CID 106436639) is 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid.
What is the SMILES notation for 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid?
The canonical SMILES for 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid is C/C(=C/Cl)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid?
The InChIKey is RBDGXPIPQIZILJ-VURMDHGXSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(6-12)7-15-10-4-2-3-9(5-10)11(13)14/h2-6H,7H2,1H3,(H,13,14)/b8-6-.
What are the key properties of 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid?
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid is sourced from PubChem (CID 106436639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).