(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid

C16H21ClO4 — CID 114321191

IUPAC(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)CCOCCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C16H21ClO4/c1-12(2)8-9-20-10-11-21-15-5-3-4-14(17)13(15)6-7-16(18)19/h3-7,12H,8-11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyFKIIXYVGUILESZ-VOTSOKGWSA-N
MW312.79 g/mol
LogP3.88
Rot. Bonds9

About (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 114321191) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID114321191
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)CCOCCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C16H21ClO4/c1-12(2)8-9-20-10-11-21-15-5-3-4-14(17)13(15)6-7-16(18)19/h3-7,12H,8-11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyFKIIXYVGUILESZ-VOTSOKGWSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid (CID 114321191) is (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid is CC(C)CCOCCOc1cccc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is FKIIXYVGUILESZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-12(2)8-9-20-10-11-21-15-5-3-4-14(17)13(15)6-7-16(18)19/h3-7,12H,8-11H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114321191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).