1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate

C13H22O5 — CID 23514794

IUPAC1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate
SMILESCOC(=O)CC(C)C(C)CC(=O)OC1CCCO1
InChIInChI=1S/C13H22O5/c1-9(7-11(14)16-3)10(2)8-12(15)18-13-5-4-6-17-13/h9-10,13H,4-8H2,1-3H3
InChIKeyNWXCHEUQJVBSNC-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.89
Rot. Bonds6

About 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate

1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate (PubChem CID 23514794) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate
PubChem CID23514794
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate
SMILESCOC(=O)CC(C)C(C)CC(=O)OC1CCCO1
InChIInChI=1S/C13H22O5/c1-9(7-11(14)16-3)10(2)8-12(15)18-13-5-4-6-17-13/h9-10,13H,4-8H2,1-3H3
InChIKeyNWXCHEUQJVBSNC-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Valdice
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CID 24814758
Methyl 6,6-dimethoxy-4-methylhexanoate
CID 134870779
Methyl 6-(oxolan-2-yloxy)hexanoate
CID 11790607
4-(Diethoxymethyl)-5,5-dimethyloxolan-2-one
CID 71521823
Ethyl 4-(diethoxymethyl)hexanoate
CID 12952917
Ethoxymethyl cyclopentanecarboxylate
CID 13706019
Ethyl 4,4-diethoxy-2-propan-2-ylbutanoate
CID 13911465
Ethyl 2-cyclopropyl-4,4-diethoxybutanoate
CID 14718700
Methyl 4-(1,3-dioxolan-2-yl)hexanoate
CID 15014807
(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
CID 18601301

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate?
The IUPAC name of 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate (CID 23514794) is 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate?
The canonical SMILES for 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate is COC(=O)CC(C)C(C)CC(=O)OC1CCCO1.
What is the InChIKey of 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate?
The InChIKey is NWXCHEUQJVBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(7-11(14)16-3)10(2)8-12(15)18-13-5-4-6-17-13/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate?
1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate is sourced from PubChem (CID 23514794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).