4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C18H32O10 — CID 87864387

IUPAC4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C=CC(=O)O)(C=CC(=O)O)C(CO)(CO)CO.CCC(CO)(CO)CO
InChIInChI=1S/C12H18O7.C6H14O3/c1-11(4-2-9(16)17,5-3-10(18)19)12(6-13,7-14)8-15;1-2-6(3-7,4-8)5-9/h2-5,13-15H,6-8H2,1H3,(H,16,17)(H,18,19);7-9H,2-5H2,1H3
InChIKeyHDCFIUJLQJGFDG-UHFFFAOYSA-N
MW408.44 g/mol
LogP-1.40
Rot. Bonds12

About 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87864387) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID87864387
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C=CC(=O)O)(C=CC(=O)O)C(CO)(CO)CO.CCC(CO)(CO)CO
InChIInChI=1S/C12H18O7.C6H14O3/c1-11(4-2-9(16)17,5-3-10(18)19)12(6-13,7-14)8-15;1-2-6(3-7,4-8)5-9/h2-5,13-15H,6-8H2,1H3,(H,16,17)(H,18,19);7-9H,2-5H2,1H3
InChIKeyHDCFIUJLQJGFDG-UHFFFAOYSA-N
XLogP-1.40
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 5-1.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 87864387) is 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CC(C=CC(=O)O)(C=CC(=O)O)C(CO)(CO)CO.CCC(CO)(CO)CO.
What is the InChIKey of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is HDCFIUJLQJGFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7.C6H14O3/c1-11(4-2-9(16)17,5-3-10(18)19)12(6-13,7-14)8-15;1-2-6(3-7,4-8)5-9/h2-5,13-15H,6-8H2,1H3,(H,16,17)(H,18,19);7-9H,2-5H2,1H3.
What are the key properties of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 408.44 g/mol, XLogP of -1.40, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87864387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).