4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid

C17H20O9 — CID 91594377

IUPAC4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid
SMILESC=CC(=O)OCC(O)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)OC(=O)C=C
InChIInChI=1S/C17H20O9/c1-5-13(19)25-9-12(18)17(26-14(20)6-2,7-10(3)15(21)22)8-11(4)16(23)24/h5-8,12,18H,1-2,9H2,3-4H3,(H,21,22)(H,23,24)
InChIKeyMDQDDSVPVBYFOX-UHFFFAOYSA-N
MW368.34 g/mol
LogP0.61
Rot. Bonds10

About 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid

4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid (PubChem CID 91594377) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid
PubChem CID91594377
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid
SMILESC=CC(=O)OCC(O)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)OC(=O)C=C
InChIInChI=1S/C17H20O9/c1-5-13(19)25-9-12(18)17(26-14(20)6-2,7-10(3)15(21)22)8-11(4)16(23)24/h5-8,12,18H,1-2,9H2,3-4H3,(H,21,22)(H,23,24)
InChIKeyMDQDDSVPVBYFOX-UHFFFAOYSA-N
XLogP0.61
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phomopsolide B
CID 6442165
Npc61718
CID 10783458
Vibsanol A
CID 643645
Koshikalide
CID 139585071
Macrosphelide E
CID 9974635
CID 10449039
CID 10449039
[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 38360362
NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
CID 51136346
Macrosphelide A
CID 139588335
7-oxo-phomopsolide E
CID 11380976
(4R,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 10336485
Musacin A
CID 10586494

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid?
The IUPAC name of 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid (CID 91594377) is 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid?
The canonical SMILES for 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid is C=CC(=O)OCC(O)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)OC(=O)C=C.
What is the InChIKey of 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid?
The InChIKey is MDQDDSVPVBYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O9/c1-5-13(19)25-9-12(18)17(26-14(20)6-2,7-10(3)15(21)22)8-11(4)16(23)24/h5-8,12,18H,1-2,9H2,3-4H3,(H,21,22)(H,23,24).
What are the key properties of 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid?
4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid has a molecular weight of 368.34 g/mol, XLogP of 0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid is sourced from PubChem (CID 91594377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).