6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate

C17H32O6 — CID 175013288

IUPAC6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
SMILESCC(C)(C)COCCOC(=O)CCCCC(=O)OCCCCO
InChIInChI=1S/C17H32O6/c1-17(2,3)14-21-12-13-23-16(20)9-5-4-8-15(19)22-11-7-6-10-18/h18H,4-14H2,1-3H3
InChIKeyLDSYMSRAQFZINQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.47
Rot. Bonds13

About 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate

6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate (PubChem CID 175013288) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate.

Molecular Properties

Compound Name6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
PubChem CID175013288
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
SMILESCC(C)(C)COCCOC(=O)CCCCC(=O)OCCCCO
InChIInChI=1S/C17H32O6/c1-17(2,3)14-21-12-13-23-16(20)9-5-4-8-15(19)22-11-7-6-10-18/h18H,4-14H2,1-3H3
InChIKeyLDSYMSRAQFZINQ-UHFFFAOYSA-N
XLogP2.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418
bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate
CID 159552787
bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate
CID 175062622
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
CID 147908523
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 139240612
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
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

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate?
The IUPAC name of 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate (CID 175013288) is 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate.
What is the SMILES notation for 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate?
The canonical SMILES for 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate is CC(C)(C)COCCOC(=O)CCCCC(=O)OCCCCO.
What is the InChIKey of 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate?
The InChIKey is LDSYMSRAQFZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-17(2,3)14-21-12-13-23-16(20)9-5-4-8-15(19)22-11-7-6-10-18/h18H,4-14H2,1-3H3.
What are the key properties of 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate?
6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate has a molecular weight of 332.44 g/mol, XLogP of 2.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate is sourced from PubChem (CID 175013288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).