3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid

C17H22O6 — CID 68550789

IUPAC3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C=CC(=O)O)c(OCC2CCCO2)c1
InChIInChI=1S/C17H22O6/c1-20-9-10-22-14-6-4-13(5-7-17(18)19)16(11-14)23-12-15-3-2-8-21-15/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,18,19)
InChIKeyKYHSMPAVJFPMJD-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.37
Rot. Bonds9

About 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid

3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 68550789) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID68550789
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C=CC(=O)O)c(OCC2CCCO2)c1
InChIInChI=1S/C17H22O6/c1-20-9-10-22-14-6-4-13(5-7-17(18)19)16(11-14)23-12-15-3-2-8-21-15/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,18,19)
InChIKeyKYHSMPAVJFPMJD-UHFFFAOYSA-N
XLogP2.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoate
CID 91354224
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 55200916
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525643
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 68550789) is 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid is COCCOc1ccc(C=CC(=O)O)c(OCC2CCCO2)c1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is KYHSMPAVJFPMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-20-9-10-22-14-6-4-13(5-7-17(18)19)16(11-14)23-12-15-3-2-8-21-15/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,18,19).
What are the key properties of 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68550789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).