4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid

C14H22O7 — CID 54389591

IUPAC4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCC(=CC(C=C(C)C(=O)O)(CO)C(C)(CO)CO)C(=O)O
InChIInChI=1S/C14H22O7/c1-9(11(18)19)4-14(8-17,5-10(2)12(20)21)13(3,6-15)7-16/h4-5,15-17H,6-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyVFRJNTFWRZLICH-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.02
Rot. Bonds8

About 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid

4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 54389591) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
PubChem CID54389591
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCC(=CC(C=C(C)C(=O)O)(CO)C(C)(CO)CO)C(=O)O
InChIInChI=1S/C14H22O7/c1-9(11(18)19)4-14(8-17,5-10(2)12(20)21)13(3,6-15)7-16/h4-5,15-17H,6-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyVFRJNTFWRZLICH-UHFFFAOYSA-N
XLogP0.02
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
CID 175503380
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
CID 54320826
2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 89407398
4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 57320449
4-(hydroxymethyl)-2,5,5-trimethylhex-2-enoic acid
CID 87326471
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
CID 87072003

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
The IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid (CID 54389591) is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
The canonical SMILES for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid is CC(=CC(C=C(C)C(=O)O)(CO)C(C)(CO)CO)C(=O)O.
What is the InChIKey of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
The InChIKey is VFRJNTFWRZLICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-9(11(18)19)4-14(8-17,5-10(2)12(20)21)13(3,6-15)7-16/h4-5,15-17H,6-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 302.32 g/mol, XLogP of 0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 54389591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).