prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate

C11H16O5 — CID 174774557

IUPACprop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
SMILESC=CC(=O)OC(=O)C(C)=CC(O)CCCO
InChIInChI=1S/C11H16O5/c1-3-10(14)16-11(15)8(2)7-9(13)5-4-6-12/h3,7,9,12-13H,1,4-6H2,2H3
InChIKeyQABXPCBTUWROAB-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.32
Rot. Bonds6

About prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate

prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate (PubChem CID 174774557) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Nameprop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
PubChem CID174774557
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameprop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
SMILESC=CC(=O)OC(=O)C(C)=CC(O)CCCO
InChIInChI=1S/C11H16O5/c1-3-10(14)16-11(15)8(2)7-9(13)5-4-6-12/h3,7,9,12-13H,1,4-6H2,2H3
InChIKeyQABXPCBTUWROAB-UHFFFAOYSA-N
XLogP0.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoyl 4,10-dihydroxy-2-methyldec-2-enoate
CID 174767128
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate
CID 174585587
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874
4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
methyl 4,8-dihydroxy-2-methylnon-2-enoate
CID 173440070
prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
CID 90905930
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
CID 174472902
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate?
The IUPAC name of prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate (CID 174774557) is prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate.
What is the SMILES notation for prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate?
The canonical SMILES for prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate is C=CC(=O)OC(=O)C(C)=CC(O)CCCO.
What is the InChIKey of prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate?
The InChIKey is QABXPCBTUWROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-10(14)16-11(15)8(2)7-9(13)5-4-6-12/h3,7,9,12-13H,1,4-6H2,2H3.
What are the key properties of prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate?
prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 174774557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).