(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid

C14H16O5 — CID 95355313

IUPAC(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1O[C@H]1CCOC1
InChIInChI=1S/C14H16O5/c1-17-13-8-10(3-5-14(15)16)2-4-12(13)19-11-6-7-18-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,15,16)/b5-3+/t11-/m0/s1
InChIKeyOYKKLCJIPMLLEF-TZNOJPMFSA-N
MW264.28 g/mol
LogP1.96
Rot. Bonds5

About (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 95355313) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
PubChem CID95355313
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1O[C@H]1CCOC1
InChIInChI=1S/C14H16O5/c1-17-13-8-10(3-5-14(15)16)2-4-12(13)19-11-6-7-18-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,15,16)/b5-3+/t11-/m0/s1
InChIKeyOYKKLCJIPMLLEF-TZNOJPMFSA-N
XLogP1.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135194
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
CID 76999106
3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
CID 77013702
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid (CID 95355313) is (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1O[C@H]1CCOC1.
What is the InChIKey of (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is OYKKLCJIPMLLEF-TZNOJPMFSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-13-8-10(3-5-14(15)16)2-4-12(13)19-11-6-7-18-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,15,16)/b5-3+/t11-/m0/s1.
What are the key properties of (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 95355313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).