dimethyl 2-hexyl-2-methylpropanedioate

C12H22O4 — CID 13460038

IUPACdimethyl 2-hexyl-2-methylpropanedioate
SMILESCCCCCCC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-6-7-8-9-12(2,10(13)15-3)11(14)16-4/h5-9H2,1-4H3
InChIKeyTVXGQBKLUAUTSK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds7

About dimethyl 2-hexyl-2-methylpropanedioate

dimethyl 2-hexyl-2-methylpropanedioate (PubChem CID 13460038) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2-hexyl-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-hexyl-2-methylpropanedioate
PubChem CID13460038
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2-hexyl-2-methylpropanedioate
SMILESCCCCCCC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-6-7-8-9-12(2,10(13)15-3)11(14)16-4/h5-9H2,1-4H3
InChIKeyTVXGQBKLUAUTSK-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl dibutylmalonate
CID 69000
Diethyl butylmethylmalonate
CID 41326
Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Diethyl tetradecylpropanedioate
CID 252353
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
Diethyl heptylmalonate
CID 219464
Diethyl dodecylpropanedioate
CID 252349

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hexyl-2-methylpropanedioate?
The IUPAC name of dimethyl 2-hexyl-2-methylpropanedioate (CID 13460038) is dimethyl 2-hexyl-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-hexyl-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-hexyl-2-methylpropanedioate is CCCCCCC(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hexyl-2-methylpropanedioate?
The InChIKey is TVXGQBKLUAUTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-7-8-9-12(2,10(13)15-3)11(14)16-4/h5-9H2,1-4H3.
What are the key properties of dimethyl 2-hexyl-2-methylpropanedioate?
dimethyl 2-hexyl-2-methylpropanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hexyl-2-methylpropanedioate is sourced from PubChem (CID 13460038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).