dimethyl 2-dodecanoylbutanedioate

C18H32O5 — CID 154261053

IUPACdimethyl 2-dodecanoylbutanedioate
SMILESCCCCCCCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C18H32O5/c1-4-5-6-7-8-9-10-11-12-13-16(19)15(18(21)23-3)14-17(20)22-2/h15H,4-14H2,1-3H3
InChIKeySXFJCQFFAKYSBB-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.83
Rot. Bonds14

About dimethyl 2-dodecanoylbutanedioate

dimethyl 2-dodecanoylbutanedioate (PubChem CID 154261053) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is dimethyl 2-dodecanoylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-dodecanoylbutanedioate
PubChem CID154261053
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Namedimethyl 2-dodecanoylbutanedioate
SMILESCCCCCCCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C18H32O5/c1-4-5-6-7-8-9-10-11-12-13-16(19)15(18(21)23-3)14-17(20)22-2/h15H,4-14H2,1-3H3
InChIKeySXFJCQFFAKYSBB-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
methyl 3-methyl-4-oxoundecanoate
CID 13301938
4-methoxycarbonyl-5-oxodecanoic acid
CID 162718836
methyl 2-methyl-3-oxododecanoate
CID 86063741
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 2-fluoro-3-oxododecanoate
CID 141197568
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl 2-(hexadecanoylamino)-3-oxohexadecanoate
CID 102380444
3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-dodecanoylbutanedioate?
The IUPAC name of dimethyl 2-dodecanoylbutanedioate (CID 154261053) is dimethyl 2-dodecanoylbutanedioate.
What is the SMILES notation for dimethyl 2-dodecanoylbutanedioate?
The canonical SMILES for dimethyl 2-dodecanoylbutanedioate is CCCCCCCCCCCC(=O)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-dodecanoylbutanedioate?
The InChIKey is SXFJCQFFAKYSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-4-5-6-7-8-9-10-11-12-13-16(19)15(18(21)23-3)14-17(20)22-2/h15H,4-14H2,1-3H3.
What are the key properties of dimethyl 2-dodecanoylbutanedioate?
dimethyl 2-dodecanoylbutanedioate has a molecular weight of 328.45 g/mol, XLogP of 3.83, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-dodecanoylbutanedioate is sourced from PubChem (CID 154261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).