2-methylidenebutanedioic acid;pentane-1,1-diol

C10H18O6 — CID 175282751

IUPAC2-methylidenebutanedioic acid;pentane-1,1-diol
SMILESC=C(CC(=O)O)C(=O)O.CCCCC(O)O
InChIInChI=1S/C5H6O4.C5H12O2/c1-3(5(8)9)2-4(6)7;1-2-3-4-5(6)7/h1-2H2,(H,6,7)(H,8,9);5-7H,2-4H2,1H3
InChIKeyOVGUUUUJJQBISE-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.59
Rot. Bonds6

About 2-methylidenebutanedioic acid;pentane-1,1-diol

2-methylidenebutanedioic acid;pentane-1,1-diol (PubChem CID 175282751) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;pentane-1,1-diol.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;pentane-1,1-diol
PubChem CID175282751
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name2-methylidenebutanedioic acid;pentane-1,1-diol
SMILESC=C(CC(=O)O)C(=O)O.CCCCC(O)O
InChIInChI=1S/C5H6O4.C5H12O2/c1-3(5(8)9)2-4(6)7;1-2-3-4-5(6)7/h1-2H2,(H,6,7)(H,8,9);5-7H,2-4H2,1H3
InChIKeyOVGUUUUJJQBISE-UHFFFAOYSA-N
XLogP0.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
hexadecan-1-ol;2-methylidenebutanedioic acid
CID 174634850
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
hexane-1,1-diol;bis(3-oxobutanoic acid)
CID 87268743
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 159097457
CID 172720711
CID 172720711
butanedioic acid;butane-1,4-diol;pentane-1,1-diol
CID 158790741
4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid
CID 121395516

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;pentane-1,1-diol?
The IUPAC name of 2-methylidenebutanedioic acid;pentane-1,1-diol (CID 175282751) is 2-methylidenebutanedioic acid;pentane-1,1-diol.
What is the SMILES notation for 2-methylidenebutanedioic acid;pentane-1,1-diol?
The canonical SMILES for 2-methylidenebutanedioic acid;pentane-1,1-diol is C=C(CC(=O)O)C(=O)O.CCCCC(O)O.
What is the InChIKey of 2-methylidenebutanedioic acid;pentane-1,1-diol?
The InChIKey is OVGUUUUJJQBISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C5H12O2/c1-3(5(8)9)2-4(6)7;1-2-3-4-5(6)7/h1-2H2,(H,6,7)(H,8,9);5-7H,2-4H2,1H3.
What are the key properties of 2-methylidenebutanedioic acid;pentane-1,1-diol?
2-methylidenebutanedioic acid;pentane-1,1-diol has a molecular weight of 234.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;pentane-1,1-diol is sourced from PubChem (CID 175282751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).