(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane

C13H18O4 — CID 142856131

IUPAC(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
SMILESCC.COc1cc(/C=C/C(=O)O)cc(OC)c1
InChIInChI=1S/C11H12O4.C2H6/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2;1-2/h3-7H,1-2H3,(H,12,13);1-2H3/b4-3+;
InChIKeyRRAWORHBSWBXPK-BJILWQEISA-N
MW238.28 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane

(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane (PubChem CID 142856131) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
PubChem CID142856131
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
SMILESCC.COc1cc(/C=C/C(=O)O)cc(OC)c1
InChIInChI=1S/C11H12O4.C2H6/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2;1-2/h3-7H,1-2H3,(H,12,13);1-2H3/b4-3+;
InChIKeyRRAWORHBSWBXPK-BJILWQEISA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.83
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

(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane (CID 142856131) is (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane is CC.COc1cc(/C=C/C(=O)O)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane?
The InChIKey is RRAWORHBSWBXPK-BJILWQEISA-N. The full InChI is InChI=1S/C11H12O4.C2H6/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2;1-2/h3-7H,1-2H3,(H,12,13);1-2H3/b4-3+;.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane?
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane has a molecular weight of 238.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane is sourced from PubChem (CID 142856131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).