4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid

C14H18O8 — CID 174823242

IUPAC4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
SMILESCC(=CC=C(C=C(C)C(=O)O)C(=O)OCC(O)CO)C(=O)O
InChIInChI=1S/C14H18O8/c1-8(12(17)18)3-4-10(5-9(2)13(19)20)14(21)22-7-11(16)6-15/h3-5,11,15-16H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFJBGLVSTGBOBJS-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.13
Rot. Bonds8

About 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid

4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid (PubChem CID 174823242) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
PubChem CID174823242
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
SMILESCC(=CC=C(C=C(C)C(=O)O)C(=O)OCC(O)CO)C(=O)O
InChIInChI=1S/C14H18O8/c1-8(12(17)18)3-4-10(5-9(2)13(19)20)14(21)22-7-11(16)6-15/h3-5,11,15-16H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFJBGLVSTGBOBJS-UHFFFAOYSA-N
XLogP-0.13
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174326174
2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid
CID 174733011
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
copper;2,3-dihydroxypropyl acetate
CID 175414462
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175776964
2,3-dihydroxypropyl 2,3-dioxopropanoate
CID 91585540
2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 158552772
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
CID 141016936
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)
CID 175100517

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
The IUPAC name of 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid (CID 174823242) is 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
The canonical SMILES for 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid is CC(=CC=C(C=C(C)C(=O)O)C(=O)OCC(O)CO)C(=O)O.
What is the InChIKey of 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
The InChIKey is FJBGLVSTGBOBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-8(12(17)18)3-4-10(5-9(2)13(19)20)14(21)22-7-11(16)6-15/h3-5,11,15-16H,6-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid has a molecular weight of 314.29 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid is sourced from PubChem (CID 174823242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).