1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate

C14H26O8 — CID 175035735

IUPAC1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCC(CO)(CO)CO)OCCO
InChIInChI=1S/C14H26O8/c15-6-8-22-13(20)4-2-1-3-12(19)21-7-5-14(9-16,10-17)11-18/h15-18H,1-11H2
InChIKeyUAUKTVDSZTYEQG-UHFFFAOYSA-N
MW322.35 g/mol
LogP-1.02
Rot. Bonds13

About 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate

1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate (PubChem CID 175035735) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate.

Molecular Properties

Compound Name1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
PubChem CID175035735
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCC(CO)(CO)CO)OCCO
InChIInChI=1S/C14H26O8/c15-6-8-22-13(20)4-2-1-3-12(19)21-7-5-14(9-16,10-17)11-18/h15-18H,1-11H2
InChIKeyUAUKTVDSZTYEQG-UHFFFAOYSA-N
XLogP-1.02
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate
CID 57148830
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
CID 174926190
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate
CID 175277806
6-O-(2,2-dihydroxyethyl) 1-O-(2-hydroxyethyl) hexanedioate
CID 88501020
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate?
The IUPAC name of 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate (CID 175035735) is 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate.
What is the SMILES notation for 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate?
The canonical SMILES for 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate is O=C(CCCCC(=O)OCCC(CO)(CO)CO)OCCO.
What is the InChIKey of 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate?
The InChIKey is UAUKTVDSZTYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8/c15-6-8-22-13(20)4-2-1-3-12(19)21-7-5-14(9-16,10-17)11-18/h15-18H,1-11H2.
What are the key properties of 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate?
1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate has a molecular weight of 322.35 g/mol, XLogP of -1.02, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate is sourced from PubChem (CID 175035735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).