2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid

C14H30O5 — CID 18692882

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
SMILESCCC(CO)(CO)CO.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C6H14O3/c1-2-3-4-5-6-7-8(9)10;1-2-6(3-7,4-8)5-9/h2-7H2,1H3,(H,9,10);7-9H,2-5H2,1H3
InChIKeyCWTQBXKJKDAOSQ-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.79
Rot. Bonds10

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid (PubChem CID 18692882) has the molecular formula C14H30O5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
PubChem CID18692882
Molecular FormulaC14H30O5
Molecular Weight278.39 g/mol
Exact Mass278.21
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
SMILESCCC(CO)(CO)CO.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C6H14O3/c1-2-3-4-5-6-7-8(9)10;1-2-6(3-7,4-8)5-9/h2-7H2,1H3,(H,9,10);7-9H,2-5H2,1H3
InChIKeyCWTQBXKJKDAOSQ-UHFFFAOYSA-N
XLogP1.79
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
dizinc bis(octadecanoic acid)
CID 175692946

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid (CID 18692882) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid is CCC(CO)(CO)CO.CCCCCCCC(=O)O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid?
The InChIKey is CWTQBXKJKDAOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H14O3/c1-2-3-4-5-6-7-8(9)10;1-2-6(3-7,4-8)5-9/h2-7H2,1H3,(H,9,10);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid has a molecular weight of 278.39 g/mol, XLogP of 1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid is sourced from PubChem (CID 18692882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).