3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid

C11H18O6 — CID 87290223

IUPAC3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)CCCCO.C=CC(=O)O
InChIInChI=1S/C8H14O4.C3H4O2/c1-6(8(11)12)7(10)4-2-3-5-9;1-2-3(4)5/h7,9-10H,1-5H2,(H,11,12);2H,1H2,(H,4,5)
InChIKeyIZVUKEVWLDTSCH-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.41
Rot. Bonds7

About 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid

3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid (PubChem CID 87290223) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
PubChem CID87290223
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)CCCCO.C=CC(=O)O
InChIInChI=1S/C8H14O4.C3H4O2/c1-6(8(11)12)7(10)4-2-3-5-9;1-2-3(4)5/h7,9-10H,1-5H2,(H,11,12);2H,1H2,(H,4,5)
InChIKeyIZVUKEVWLDTSCH-UHFFFAOYSA-N
XLogP0.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,8-dihydroxy-2-methylideneoctanoic acid
CID 57063055
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761
nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)
CID 161436278
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
CID 173421705
2,10-dihydroxydecanoic acid
CID 23158566
3,4-dihydroxy-2-methylidenebutanoic acid
CID 14312131
4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
CID 57180558
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid?
The IUPAC name of 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid (CID 87290223) is 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid.
What is the SMILES notation for 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid?
The canonical SMILES for 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid is C=C(C(=O)O)C(O)CCCCO.C=CC(=O)O.
What is the InChIKey of 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid?
The InChIKey is IZVUKEVWLDTSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C3H4O2/c1-6(8(11)12)7(10)4-2-3-5-9;1-2-3(4)5/h7,9-10H,1-5H2,(H,11,12);2H,1H2,(H,4,5).
What are the key properties of 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid?
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid is sourced from PubChem (CID 87290223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).