dimethyl 2-dodecylbutanedioate

C18H34O4 — CID 15607602

IUPACdimethyl 2-dodecylbutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(20)22-3)15-17(19)21-2/h16H,4-15H2,1-3H3
InChIKeyHZKZKJNBPVNYJN-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About dimethyl 2-dodecylbutanedioate

dimethyl 2-dodecylbutanedioate (PubChem CID 15607602) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dimethyl 2-dodecylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-dodecylbutanedioate
PubChem CID15607602
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedimethyl 2-dodecylbutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(20)22-3)15-17(19)21-2/h16H,4-15H2,1-3H3
InChIKeyHZKZKJNBPVNYJN-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-dodecylbutanedioate?
The IUPAC name of dimethyl 2-dodecylbutanedioate (CID 15607602) is dimethyl 2-dodecylbutanedioate.
What is the SMILES notation for dimethyl 2-dodecylbutanedioate?
The canonical SMILES for dimethyl 2-dodecylbutanedioate is CCCCCCCCCCCCC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-dodecylbutanedioate?
The InChIKey is HZKZKJNBPVNYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(20)22-3)15-17(19)21-2/h16H,4-15H2,1-3H3.
What are the key properties of dimethyl 2-dodecylbutanedioate?
dimethyl 2-dodecylbutanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-dodecylbutanedioate is sourced from PubChem (CID 15607602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).