dimethyl 2-methylidene-3-tetradecylbutanedioate

C21H38O4 — CID 11760024

IUPACdimethyl 2-methylidene-3-tetradecylbutanedioate
SMILESC=C(C(=O)OC)C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(23)25-4)18(2)20(22)24-3/h19H,2,5-17H2,1,3-4H3
InChIKeyFCVYEZZGNJDGJV-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds16

About dimethyl 2-methylidene-3-tetradecylbutanedioate

dimethyl 2-methylidene-3-tetradecylbutanedioate (PubChem CID 11760024) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-tetradecylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-tetradecylbutanedioate
PubChem CID11760024
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namedimethyl 2-methylidene-3-tetradecylbutanedioate
SMILESC=C(C(=O)OC)C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(23)25-4)18(2)20(22)24-3/h19H,2,5-17H2,1,3-4H3
InChIKeyFCVYEZZGNJDGJV-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-tetradecylbutanedioate?
The IUPAC name of dimethyl 2-methylidene-3-tetradecylbutanedioate (CID 11760024) is dimethyl 2-methylidene-3-tetradecylbutanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-tetradecylbutanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-tetradecylbutanedioate is C=C(C(=O)OC)C(CCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of dimethyl 2-methylidene-3-tetradecylbutanedioate?
The InChIKey is FCVYEZZGNJDGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(23)25-4)18(2)20(22)24-3/h19H,2,5-17H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-tetradecylbutanedioate?
dimethyl 2-methylidene-3-tetradecylbutanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-tetradecylbutanedioate is sourced from PubChem (CID 11760024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).