dimethyl 2-hexadecylbutanedioate

C22H42O4 — CID 4683022

IUPACdimethyl 2-hexadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(24)26-3)19-21(23)25-2/h20H,4-19H2,1-3H3
InChIKeyBQWJEKLPXHYCRJ-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds18

About dimethyl 2-hexadecylbutanedioate

dimethyl 2-hexadecylbutanedioate (PubChem CID 4683022) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dimethyl 2-hexadecylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hexadecylbutanedioate
PubChem CID4683022
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedimethyl 2-hexadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(24)26-3)19-21(23)25-2/h20H,4-19H2,1-3H3
InChIKeyBQWJEKLPXHYCRJ-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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-hexadecylbutanedioate?
The IUPAC name of dimethyl 2-hexadecylbutanedioate (CID 4683022) is dimethyl 2-hexadecylbutanedioate.
What is the SMILES notation for dimethyl 2-hexadecylbutanedioate?
The canonical SMILES for dimethyl 2-hexadecylbutanedioate is CCCCCCCCCCCCCCCCC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hexadecylbutanedioate?
The InChIKey is BQWJEKLPXHYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(24)26-3)19-21(23)25-2/h20H,4-19H2,1-3H3.
What are the key properties of dimethyl 2-hexadecylbutanedioate?
dimethyl 2-hexadecylbutanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hexadecylbutanedioate is sourced from PubChem (CID 4683022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).