dimethyl 2-methylnonanedioate

C12H22O4 — CID 560319

IUPACdimethyl 2-methylnonanedioate
SMILESCOC(=O)CCCCCCC(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-10(12(14)16-3)8-6-4-5-7-9-11(13)15-2/h10H,4-9H2,1-3H3
InChIKeyYWYIMZCOFQNIPH-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About dimethyl 2-methylnonanedioate

dimethyl 2-methylnonanedioate (PubChem CID 560319) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2-methylnonanedioate.

Molecular Properties

Compound Namedimethyl 2-methylnonanedioate
PubChem CID560319
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2-methylnonanedioate
SMILESCOC(=O)CCCCCCC(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-10(12(14)16-3)8-6-4-5-7-9-11(13)15-2/h10H,4-9H2,1-3H3
InChIKeyYWYIMZCOFQNIPH-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
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

trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 2-methyldodecanoate;methyl tridecanoate
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19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
dimethyl 2-acetamidononanedioate
CID 71387450
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 21-methyldocosanoate
CID 14178788
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl 14-hydroxypentadecanoate
CID 13111893

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylnonanedioate?
The IUPAC name of dimethyl 2-methylnonanedioate (CID 560319) is dimethyl 2-methylnonanedioate.
What is the SMILES notation for dimethyl 2-methylnonanedioate?
The canonical SMILES for dimethyl 2-methylnonanedioate is COC(=O)CCCCCCC(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methylnonanedioate?
The InChIKey is YWYIMZCOFQNIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-10(12(14)16-3)8-6-4-5-7-9-11(13)15-2/h10H,4-9H2,1-3H3.
What are the key properties of dimethyl 2-methylnonanedioate?
dimethyl 2-methylnonanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylnonanedioate is sourced from PubChem (CID 560319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).