bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate

C25H28O6 — CID 139030994

IUPACbis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
SMILESC=CCc1ccc(OC(=O)CCCC(=O)Oc2ccc(CC=C)cc2OC)c(OC)c1
InChIInChI=1S/C25H28O6/c1-5-8-18-12-14-20(22(16-18)28-3)30-24(26)10-7-11-25(27)31-21-15-13-19(9-6-2)17-23(21)29-4/h5-6,12-17H,1-2,7-11H2,3-4H3
InChIKeySHTDLRGUSLWWIH-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.84
Rot. Bonds12

About bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate

bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate (PubChem CID 139030994) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate.

Molecular Properties

Compound Namebis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
PubChem CID139030994
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Namebis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
SMILESC=CCc1ccc(OC(=O)CCCC(=O)Oc2ccc(CC=C)cc2OC)c(OC)c1
InChIInChI=1S/C25H28O6/c1-5-8-18-12-14-20(22(16-18)28-3)30-24(26)10-7-11-25(27)31-21-15-13-19(9-6-2)17-23(21)29-4/h5-6,12-17H,1-2,7-11H2,3-4H3
InChIKeySHTDLRGUSLWWIH-UHFFFAOYSA-N
XLogP4.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
CID 67325524
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 88995763
(4-formyl-2-methoxyphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 174832447
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 13289619
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate?
The IUPAC name of bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate (CID 139030994) is bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate.
What is the SMILES notation for bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate?
The canonical SMILES for bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate is C=CCc1ccc(OC(=O)CCCC(=O)Oc2ccc(CC=C)cc2OC)c(OC)c1.
What is the InChIKey of bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate?
The InChIKey is SHTDLRGUSLWWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-5-8-18-12-14-20(22(16-18)28-3)30-24(26)10-7-11-25(27)31-21-15-13-19(9-6-2)17-23(21)29-4/h5-6,12-17H,1-2,7-11H2,3-4H3.
What are the key properties of bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate?
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate has a molecular weight of 424.49 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate is sourced from PubChem (CID 139030994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).