3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid

C14H28O5 — CID 23046625

IUPAC3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.OCCCCCCC(CO)CCO
InChIInChI=1S/C10H22O3.C4H6O2/c11-7-4-2-1-3-5-10(9-13)6-8-12;1-3(2)4(5)6/h10-13H,1-9H2;1H2,2H3,(H,5,6)
InChIKeyAFMSPMBVFCBAPC-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.57
Rot. Bonds10

About 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid

3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid (PubChem CID 23046625) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid
PubChem CID23046625
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.OCCCCCCC(CO)CCO
InChIInChI=1S/C10H22O3.C4H6O2/c11-7-4-2-1-3-5-10(9-13)6-8-12;1-3(2)4(5)6/h10-13H,1-9H2;1H2,2H3,(H,5,6)
InChIKeyAFMSPMBVFCBAPC-UHFFFAOYSA-N
XLogP1.57
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid?
The IUPAC name of 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid (CID 23046625) is 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid?
The canonical SMILES for 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.OCCCCCCC(CO)CCO.
What is the InChIKey of 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid?
The InChIKey is AFMSPMBVFCBAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3.C4H6O2/c11-7-4-2-1-3-5-10(9-13)6-8-12;1-3(2)4(5)6/h10-13H,1-9H2;1H2,2H3,(H,5,6).
What are the key properties of 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid?
3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid has a molecular weight of 276.37 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid is sourced from PubChem (CID 23046625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).