hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate

C15H28O9 — CID 174398142

IUPAChexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(CO)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C5H12O3.C4H6O2/c7-5(8)3-1-2-4-6(9)10;1-5(2-6,3-7)4-8;1-3-4(5)6-2/h1-4H2,(H,7,8)(H,9,10);6-8H,2-4H2,1H3;3H,1H2,2H3
InChIKeyHETDPYWRMISRHQ-UHFFFAOYSA-N
MW352.38 g/mol
LogP0.03
Rot. Bonds9

About hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate

hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate (PubChem CID 174398142) has the molecular formula C15H28O9 and a molecular weight of 352.38 g/mol. Its IUPAC name is hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate.

Molecular Properties

Compound Namehexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate
PubChem CID174398142
Molecular FormulaC15H28O9
Molecular Weight352.38 g/mol
Exact Mass352.17
IUPAC Namehexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(CO)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C5H12O3.C4H6O2/c7-5(8)3-1-2-4-6(9)10;1-5(2-6,3-7)4-8;1-3-4(5)6-2/h1-4H2,(H,7,8)(H,9,10);6-8H,2-4H2,1H3;3H,1H2,2H3
InChIKeyHETDPYWRMISRHQ-UHFFFAOYSA-N
XLogP0.03
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate?
The IUPAC name of hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate (CID 174398142) is hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate.
What is the SMILES notation for hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate?
The canonical SMILES for hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate is C=CC(=O)OC.CC(CO)(CO)CO.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate?
The InChIKey is HETDPYWRMISRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H12O3.C4H6O2/c7-5(8)3-1-2-4-6(9)10;1-5(2-6,3-7)4-8;1-3-4(5)6-2/h1-4H2,(H,7,8)(H,9,10);6-8H,2-4H2,1H3;3H,1H2,2H3.
What are the key properties of hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate?
hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate has a molecular weight of 352.38 g/mol, XLogP of 0.03, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate is sourced from PubChem (CID 174398142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).