(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid

C16H22O5 — CID 106454077

IUPAC(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(OCCOCC(C)C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-12(2)11-20-8-9-21-15-6-5-14(19-3)10-13(15)4-7-16(17)18/h4-7,10,12H,8-9,11H2,1-3H3,(H,17,18)/b7-4+
InChIKeyGXRFPXDPXGXZGD-QPJJXVBHSA-N
MW294.35 g/mol
LogP2.84
Rot. Bonds9

About (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 106454077) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID106454077
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(OCCOCC(C)C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-12(2)11-20-8-9-21-15-6-5-14(19-3)10-13(15)4-7-16(17)18/h4-7,10,12H,8-9,11H2,1-3H3,(H,17,18)/b7-4+
InChIKeyGXRFPXDPXGXZGD-QPJJXVBHSA-N
XLogP2.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 43267848
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid (CID 106454077) is (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid is COc1ccc(OCCOCC(C)C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is GXRFPXDPXGXZGD-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H22O5/c1-12(2)11-20-8-9-21-15-6-5-14(19-3)10-13(15)4-7-16(17)18/h4-7,10,12H,8-9,11H2,1-3H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106454077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).