(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid

C15H18O4 — CID 62386800

IUPAC(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C15H18O4/c16-15(17)6-3-12-1-4-14(5-2-12)19-11-13-7-9-18-10-8-13/h1-6,13H,7-11H2,(H,16,17)/b6-3+
InChIKeyCWCOVHSSJFLAPL-ZZXKWVIFSA-N
MW262.31 g/mol
LogP2.59
Rot. Bonds5

About (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 62386800) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID62386800
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C15H18O4/c16-15(17)6-3-12-1-4-14(5-2-12)19-11-13-7-9-18-10-8-13/h1-6,13H,7-11H2,(H,16,17)/b6-3+
InChIKeyCWCOVHSSJFLAPL-ZZXKWVIFSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68611810
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
(E)-3-[4-(cyclohexylmethoxy)phenyl]-1-cyclopropylprop-2-en-1-one
CID 19885168
4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one
CID 90356354
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
2-[4-(oxan-4-ylmethoxy)phenyl]acetohydrazide
CID 164513641

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 62386800) is (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCC2CCOCC2)cc1.
What is the InChIKey of (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is CWCOVHSSJFLAPL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H18O4/c16-15(17)6-3-12-1-4-14(5-2-12)19-11-13-7-9-18-10-8-13/h1-6,13H,7-11H2,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 62386800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).