dimethyl 2-pentylpentanedioate

C12H22O4 — CID 13493226

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

About dimethyl 2-pentylpentanedioate

dimethyl 2-pentylpentanedioate (PubChem CID 13493226) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2-pentylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-pentylpentanedioate
PubChem CID13493226
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2-pentylpentanedioate
SMILESCCCCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-10(12(14)16-3)8-9-11(13)15-2/h10H,4-9H2,1-3H3
InChIKeyYZHLZKQKSVOZNZ-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

Methyl 12-methyltetradecanoate
CID 21206
Methyl 14-methylhexadecanoate
CID 520159
Methyl 12-methyltridecanoate
CID 21204
Methyl 16-methyloctadecanoate
CID 520158
Methyl 6-methyloctanoate
CID 523245
Methyl 8-methylnonanoate
CID 20619411
Methyl cyclooctanecarboxylate
CID 77313
Methyl 4-methyloctanoate
CID 519186
Methyl 2-ethylheptanoate
CID 522757
Phytanic acid methyl ester
CID 568163
(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid
CID 24832027
Trimethyl pentane-1,3,5-tricarboxylate
CID 225713

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-pentylpentanedioate?
The IUPAC name of dimethyl 2-pentylpentanedioate (CID 13493226) is dimethyl 2-pentylpentanedioate.
What is the SMILES notation for dimethyl 2-pentylpentanedioate?
The canonical SMILES for dimethyl 2-pentylpentanedioate is CCCCCC(CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-pentylpentanedioate?
The InChIKey is YZHLZKQKSVOZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-6-7-10(12(14)16-3)8-9-11(13)15-2/h10H,4-9H2,1-3H3.
What are the key properties of dimethyl 2-pentylpentanedioate?
dimethyl 2-pentylpentanedioate 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-pentylpentanedioate is sourced from PubChem (CID 13493226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).