dimethyl 3-methoxyhexanedioate

C9H16O5 — CID 554423

IUPACdimethyl 3-methoxyhexanedioate
SMILESCOC(=O)CCC(CC(=O)OC)OC
InChIInChI=1S/C9H16O5/c1-12-7(6-9(11)14-3)4-5-8(10)13-2/h7H,4-6H2,1-3H3
InChIKeyTWJLUFAHGMTGJN-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.52
Rot. Bonds6

About dimethyl 3-methoxyhexanedioate

dimethyl 3-methoxyhexanedioate (PubChem CID 554423) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is dimethyl 3-methoxyhexanedioate.

Molecular Properties

Compound Namedimethyl 3-methoxyhexanedioate
PubChem CID554423
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namedimethyl 3-methoxyhexanedioate
SMILESCOC(=O)CCC(CC(=O)OC)OC
InChIInChI=1S/C9H16O5/c1-12-7(6-9(11)14-3)4-5-8(10)13-2/h7H,4-6H2,1-3H3
InChIKeyTWJLUFAHGMTGJN-UHFFFAOYSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diisopropyl Adipate
CID 23368
Methyl 3-acetoxyhexanoate
CID 89463
Ethyl 3-acetoxyhexanoate
CID 89464
Di-sec-butyl adipate
CID 96189
Methyl 3-acetoxyhexanoate, (R)-
CID 12650803
Hexanoic acid, 4-(acetyloxy)-, methyl ester
CID 526150
3,4-Epoxyhexanoic acid, ethyl ester
CID 533749
Methyl 3-methoxyheptanoate
CID 13498510
methyl 2-[(2R,3R)-3-ethyloxiran-2-yl]acetate
CID 15699951
Methyl 3-methoxyhexanoate
CID 21678127
Hexanedioic acid, ethyl 1-methylethyl ester
CID 12409293
Ethyl 4-acetoxyhexanoate
CID 529297

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methoxyhexanedioate?
The IUPAC name of dimethyl 3-methoxyhexanedioate (CID 554423) is dimethyl 3-methoxyhexanedioate.
What is the SMILES notation for dimethyl 3-methoxyhexanedioate?
The canonical SMILES for dimethyl 3-methoxyhexanedioate is COC(=O)CCC(CC(=O)OC)OC.
What is the InChIKey of dimethyl 3-methoxyhexanedioate?
The InChIKey is TWJLUFAHGMTGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-12-7(6-9(11)14-3)4-5-8(10)13-2/h7H,4-6H2,1-3H3.
What are the key properties of dimethyl 3-methoxyhexanedioate?
dimethyl 3-methoxyhexanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxyhexanedioate is sourced from PubChem (CID 554423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).