(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol

C29H30O10 — CID 161331939

IUPAC(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(O)c(OC)c1.COc1cc(/C=C/C(=O)O)ccc1O.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O4.C10H12O2.C9H8O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-3-4-8-5-6-9(11)10(7-8)12-2;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h2-6,11H,1H3,(H,12,13);3-7,11H,1-2H3;1-5,10-11H,(H,12,13)/b5-3+;4-3+;4-2+
InChIKeyVLNLRKPYJYKBAC-ZLLYEQSASA-N
MW538.55 g/mol
LogP5.13
Rot. Bonds7

About (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol (PubChem CID 161331939) has the molecular formula C29H30O10 and a molecular weight of 538.55 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
PubChem CID161331939
Molecular FormulaC29H30O10
Molecular Weight538.55 g/mol
Exact Mass538.18
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(O)c(OC)c1.COc1cc(/C=C/C(=O)O)ccc1O.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O4.C10H12O2.C9H8O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-3-4-8-5-6-9(11)10(7-8)12-2;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h2-6,11H,1H3,(H,12,13);3-7,11H,1-2H3;1-5,10-11H,(H,12,13)/b5-3+;4-3+;4-2+
InChIKeyVLNLRKPYJYKBAC-ZLLYEQSASA-N
XLogP5.13
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
2-hydroxyacetamide;2-methoxy-4-prop-1-enylphenol
CID 162206225
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
magnesium;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 154734960
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
CID 175111397
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 102269379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol (CID 161331939) is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol is C/C=C/c1ccc(O)c(OC)c1.COc1cc(/C=C/C(=O)O)ccc1O.O=C(O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol?
The InChIKey is VLNLRKPYJYKBAC-ZLLYEQSASA-N. The full InChI is InChI=1S/C10H10O4.C10H12O2.C9H8O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-3-4-8-5-6-9(11)10(7-8)12-2;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h2-6,11H,1H3,(H,12,13);3-7,11H,1-2H3;1-5,10-11H,(H,12,13)/b5-3+;4-3+;4-2+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol?
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol has a molecular weight of 538.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol is sourced from PubChem (CID 161331939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).