dimethyl 2-dodecylpropanedioate

C34H64O8 — CID 158514957

IUPACdimethyl 2-dodecylpropanedioate
SMILESCCCCCCCCCCCCC(C(=O)OC)C(=O)OC.CCCCCCCCCCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/2C17H32O4/c2*1-4-5-6-7-8-9-10-11-12-13-14-15(16(18)20-2)17(19)21-3/h2*15H,4-14H2,1-3H3
InChIKeyHLNACWYXDZRCCP-UHFFFAOYSA-N
MW600.88 g/mol
LogP8.52
Rot. Bonds26

About dimethyl 2-dodecylpropanedioate

dimethyl 2-dodecylpropanedioate (PubChem CID 158514957) has the molecular formula C34H64O8 and a molecular weight of 600.88 g/mol. Its IUPAC name is dimethyl 2-dodecylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-dodecylpropanedioate
PubChem CID158514957
Molecular FormulaC34H64O8
Molecular Weight600.88 g/mol
Exact Mass600.46
IUPAC Namedimethyl 2-dodecylpropanedioate
SMILESCCCCCCCCCCCCC(C(=O)OC)C(=O)OC.CCCCCCCCCCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/2C17H32O4/c2*1-4-5-6-7-8-9-10-11-12-13-14-15(16(18)20-2)17(19)21-3/h2*15H,4-14H2,1-3H3
InChIKeyHLNACWYXDZRCCP-UHFFFAOYSA-N
XLogP8.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetyloctadecanoate
CID 88766742
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methyltetradecanoate
CID 163045577
dioctadecyl 2-heptadecylpropanedioate
CID 146623140

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-dodecylpropanedioate?
The IUPAC name of dimethyl 2-dodecylpropanedioate (CID 158514957) is dimethyl 2-dodecylpropanedioate.
What is the SMILES notation for dimethyl 2-dodecylpropanedioate?
The canonical SMILES for dimethyl 2-dodecylpropanedioate is CCCCCCCCCCCCC(C(=O)OC)C(=O)OC.CCCCCCCCCCCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-dodecylpropanedioate?
The InChIKey is HLNACWYXDZRCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H32O4/c2*1-4-5-6-7-8-9-10-11-12-13-14-15(16(18)20-2)17(19)21-3/h2*15H,4-14H2,1-3H3.
What are the key properties of dimethyl 2-dodecylpropanedioate?
dimethyl 2-dodecylpropanedioate has a molecular weight of 600.88 g/mol, XLogP of 8.52, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-dodecylpropanedioate is sourced from PubChem (CID 158514957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).