6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate

C17H32O6 — CID 58435885

IUPAC6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
SMILESCC(C)(CO)COC(=O)CCCCC(=O)OCCCCCCO
InChIInChI=1S/C17H32O6/c1-17(2,13-19)14-23-16(21)10-6-5-9-15(20)22-12-8-4-3-7-11-18/h18-19H,3-14H2,1-2H3
InChIKeyQDEIGRSBVHCVHO-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.20
Rot. Bonds14

About 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate

6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate (PubChem CID 58435885) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate.

Molecular Properties

Compound Name6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
PubChem CID58435885
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
SMILESCC(C)(CO)COC(=O)CCCCC(=O)OCCCCCCO
InChIInChI=1S/C17H32O6/c1-17(2,13-19)14-23-16(21)10-6-5-9-15(20)22-12-8-4-3-7-11-18/h18-19H,3-14H2,1-2H3
InChIKeyQDEIGRSBVHCVHO-UHFFFAOYSA-N
XLogP2.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 139240612
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
12-hydroxydodecyl icosanoate
CID 170849788
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629

Frequently Asked Questions

What is the IUPAC name of 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate?
The IUPAC name of 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate (CID 58435885) is 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate.
What is the SMILES notation for 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate?
The canonical SMILES for 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate is CC(C)(CO)COC(=O)CCCCC(=O)OCCCCCCO.
What is the InChIKey of 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate?
The InChIKey is QDEIGRSBVHCVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-17(2,13-19)14-23-16(21)10-6-5-9-15(20)22-12-8-4-3-7-11-18/h18-19H,3-14H2,1-2H3.
What are the key properties of 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate?
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate has a molecular weight of 332.44 g/mol, XLogP of 2.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate is sourced from PubChem (CID 58435885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).