(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid

C14H17ClO3 — CID 112614349

IUPAC(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
SMILESCC(C)CCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H17ClO3/c1-10(2)8-9-18-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyDYABFPMLWWYXKL-VOTSOKGWSA-N
MW268.74 g/mol
LogP3.86
Rot. Bonds6

About (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid (PubChem CID 112614349) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
PubChem CID112614349
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
SMILESCC(C)CCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H17ClO3/c1-10(2)8-9-18-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyDYABFPMLWWYXKL-VOTSOKGWSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 115957095
(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 115957179
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid (CID 112614349) is (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid is CC(C)CCOc1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid?
The InChIKey is DYABFPMLWWYXKL-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-10(2)8-9-18-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 112614349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).