2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate

C17H36O5 — CID 175277806

IUPAC2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate
SMILESCCC(CO)(CO)CCCO.CCCCCC(=O)OCCC
InChIInChI=1S/C9H18O2.C8H18O3/c1-3-5-6-7-9(10)11-8-4-2;1-2-8(6-10,7-11)4-3-5-9/h3-8H2,1-2H3;9-11H,2-7H2,1H3
InChIKeyDKBJEVZPKHQLTR-UHFFFAOYSA-N
MW320.47 g/mol
LogP2.66
Rot. Bonds12

About 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate

2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate (PubChem CID 175277806) has the molecular formula C17H36O5 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate
PubChem CID175277806
Molecular FormulaC17H36O5
Molecular Weight320.47 g/mol
Exact Mass320.26
IUPAC Name2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate
SMILESCCC(CO)(CO)CCCO.CCCCCC(=O)OCCC
InChIInChI=1S/C9H18O2.C8H18O3/c1-3-5-6-7-9(10)11-8-4-2;1-2-8(6-10,7-11)4-3-5-9/h3-8H2,1-2H3;9-11H,2-7H2,1H3
InChIKeyDKBJEVZPKHQLTR-UHFFFAOYSA-N
XLogP2.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
ethane-1,2-diol;propyl octadecanoate
CID 87479973
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
propyl docosanoate
CID 3015299
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate (CID 175277806) is 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate is CCC(CO)(CO)CCCO.CCCCCC(=O)OCCC.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate?
The InChIKey is DKBJEVZPKHQLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H18O3/c1-3-5-6-7-9(10)11-8-4-2;1-2-8(6-10,7-11)4-3-5-9/h3-8H2,1-2H3;9-11H,2-7H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate?
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate has a molecular weight of 320.47 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate is sourced from PubChem (CID 175277806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).