bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

C29H40O10 — CID 175878014

IUPACbis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESC=CC(=O)O.C=CC(=O)O.CCOc1c(O)c(OCC)c(OCC)c(C(C)(C)c2ccc(O)cc2)c1OCC
InChIInChI=1S/C23H32O6.2C3H4O2/c1-7-26-19-17(23(5,6)15-11-13-16(24)14-12-15)20(27-8-2)22(29-10-4)18(25)21(19)28-9-3;2*1-2-3(4)5/h11-14,24-25H,7-10H2,1-6H3;2*2H,1H2,(H,4,5)
InChIKeyZOPNNLMEDQVOOP-UHFFFAOYSA-N
MW548.63 g/mol
LogP5.53
Rot. Bonds12

About bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 175878014) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Namebis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID175878014
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Namebis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESC=CC(=O)O.C=CC(=O)O.CCOc1c(O)c(OCC)c(OCC)c(C(C)(C)c2ccc(O)cc2)c1OCC
InChIInChI=1S/C23H32O6.2C3H4O2/c1-7-26-19-17(23(5,6)15-11-13-16(24)14-12-15)20(27-8-2)22(29-10-4)18(25)21(19)28-9-3;2*1-2-3(4)5/h11-14,24-25H,7-10H2,1-6H3;2*2H,1H2,(H,4,5)
InChIKeyZOPNNLMEDQVOOP-UHFFFAOYSA-N
XLogP5.53
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) prop-2-enoate;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175484421
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
CID 175055278
benzene-1,4-diol;methoxymethane;prop-2-enoic acid
CID 67882333
(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179110
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 159729968
formaldehyde;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;phenol
CID 67560880
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
2-(4-hydroxyphenyl)-2-methylpent-4-enoic acid
CID 117049200
3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
CID 54509278
benzene;phenol;prop-2-enoic acid
CID 174875932
benzene-1,3,5-triol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 159326359

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol (CID 175878014) is bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol is C=CC(=O)O.C=CC(=O)O.CCOc1c(O)c(OCC)c(OCC)c(C(C)(C)c2ccc(O)cc2)c1OCC.
What is the InChIKey of bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is ZOPNNLMEDQVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6.2C3H4O2/c1-7-26-19-17(23(5,6)15-11-13-16(24)14-12-15)20(27-8-2)22(29-10-4)18(25)21(19)28-9-3;2*1-2-3(4)5/h11-14,24-25H,7-10H2,1-6H3;2*2H,1H2,(H,4,5).
What are the key properties of bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 548.63 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 175878014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).