dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate

C12H18O5 — CID 10847733

IUPACdimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C/CO)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-9(6-4-5-7-13)8-10(11(14)16-2)12(15)17-3/h4-5,10,13H,1,6-8H2,2-3H3/b5-4+
InChIKeySNKGXOASHAGBSA-SNAWJCMRSA-N
MW242.27 g/mol
LogP0.83
Rot. Bonds7

About dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate

dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate (PubChem CID 10847733) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate
PubChem CID10847733
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C/CO)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-9(6-4-5-7-13)8-10(11(14)16-2)12(15)17-3/h4-5,10,13H,1,6-8H2,2-3H3/b5-4+
InChIKeySNKGXOASHAGBSA-SNAWJCMRSA-N
XLogP0.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7,11,15-Tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 73027129
(2R,3R,4E,6S,7S,8E,10S,11S,12E,14S,15R,16E,18R,20S)-3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 162920251
(E)-Diethyl 2-(4-Hydroxybut-2-En-1-Yl)Malonate
CID 11096415
dimethyl 2-[(2E)-4-hydroxy-2-butenyl]malonate
CID 12907890
dimethyl 2-[(Z)-non-4-enyl]propanedioate
CID 102409806
(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid
CID 134897644
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
CID 135074640
dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate
CID 135084199
5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 135084382
(3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoic acid
CID 162413373
methyl (E,3S,6R)-3,9-dihydroxy-6-methyldec-7-enoate
CID 162415506
methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate
CID 162415719

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate (CID 10847733) is dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate is C=C(C/C=C/CO)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate?
The InChIKey is SNKGXOASHAGBSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(6-4-5-7-13)8-10(11(14)16-2)12(15)17-3/h4-5,10,13H,1,6-8H2,2-3H3/b5-4+.
What are the key properties of dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate?
dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate is sourced from PubChem (CID 10847733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).