dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate

C16H18O5 — CID 72792522

IUPACdimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate
SMILESC=C=CCC(Cc1ccc(O)cc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O5/c1-4-5-10-16(14(18)20-2,15(19)21-3)11-12-6-8-13(17)9-7-12/h5-9,17H,1,10-11H2,2-3H3
InChIKeyTWVXQQULKPSXCS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.00
Rot. Bonds6

About dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate

dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate (PubChem CID 72792522) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate
PubChem CID72792522
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namedimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate
SMILESC=C=CCC(Cc1ccc(O)cc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O5/c1-4-5-10-16(14(18)20-2,15(19)21-3)11-12-6-8-13(17)9-7-12/h5-9,17H,1,10-11H2,2-3H3
InChIKeyTWVXQQULKPSXCS-UHFFFAOYSA-N
XLogP2.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate
CID 101403424
dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate
CID 102496440
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
tetramethyl nona-7,8-diene-1,1,5,5-tetracarboxylate
CID 135072670
dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
CID 102312983
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate
CID 21265732
1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate
CID 71508038
methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride
CID 86742825
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
methyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanoate
CID 43726104

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate (CID 72792522) is dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate is C=C=CCC(Cc1ccc(O)cc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is TWVXQQULKPSXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-5-10-16(14(18)20-2,15(19)21-3)11-12-6-8-13(17)9-7-12/h5-9,17H,1,10-11H2,2-3H3.
What are the key properties of dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate?
dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 290.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 72792522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).