dimethyl decanedioate

C12H22O4 — CID 7829

IUPACdimethyl decanedioate
SMILESCOC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
InChIKeyALOUNLDAKADEEB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds9

About dimethyl decanedioate

dimethyl decanedioate (PubChem CID 7829) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl decanedioate.

Molecular Properties

Compound Namedimethyl decanedioate
PubChem CID7829
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl decanedioate
SMILESCOC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
InChIKeyALOUNLDAKADEEB-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyladipate
CID 12329
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Dibutyltin dilaurate
CID 16682738
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049
Ethyl Dodecanoate
CID 7800

Frequently Asked Questions

What is the IUPAC name of dimethyl decanedioate?
The IUPAC name of dimethyl decanedioate (CID 7829) is dimethyl decanedioate.
What is the SMILES notation for dimethyl decanedioate?
The canonical SMILES for dimethyl decanedioate is COC(=O)CCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl decanedioate?
The InChIKey is ALOUNLDAKADEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3.
What are the key properties of dimethyl decanedioate?
dimethyl decanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl decanedioate is sourced from PubChem (CID 7829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).