dipropyl 4-methylpentadecanedioate

C22H42O4 — CID 87116184

IUPACdipropyl 4-methylpentadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCC(C)CCC(=O)OCCC
InChIInChI=1S/C22H42O4/c1-4-18-25-21(23)15-13-11-9-7-6-8-10-12-14-20(3)16-17-22(24)26-19-5-2/h20H,4-19H2,1-3H3
InChIKeyMLKIIFFZMZKFKF-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds18

About dipropyl 4-methylpentadecanedioate

dipropyl 4-methylpentadecanedioate (PubChem CID 87116184) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dipropyl 4-methylpentadecanedioate.

Molecular Properties

Compound Namedipropyl 4-methylpentadecanedioate
PubChem CID87116184
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedipropyl 4-methylpentadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCC(C)CCC(=O)OCCC
InChIInChI=1S/C22H42O4/c1-4-18-25-21(23)15-13-11-9-7-6-8-10-12-14-20(3)16-17-22(24)26-19-5-2/h20H,4-19H2,1-3H3
InChIKeyMLKIIFFZMZKFKF-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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Related Compounds

dipropyl 4-methylicosanedioate
CID 87117067
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
bis(3-methyltetradecyl) hexanedioate
CID 177339640
nonyl 4-methyldodecanoate
CID 135391572
propyl 10-methylundecanoate
CID 138489997
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(5-methylhexyl) 4-methylpentadecanedioate
CID 87116490

Frequently Asked Questions

What is the IUPAC name of dipropyl 4-methylpentadecanedioate?
The IUPAC name of dipropyl 4-methylpentadecanedioate (CID 87116184) is dipropyl 4-methylpentadecanedioate.
What is the SMILES notation for dipropyl 4-methylpentadecanedioate?
The canonical SMILES for dipropyl 4-methylpentadecanedioate is CCCOC(=O)CCCCCCCCCCC(C)CCC(=O)OCCC.
What is the InChIKey of dipropyl 4-methylpentadecanedioate?
The InChIKey is MLKIIFFZMZKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-18-25-21(23)15-13-11-9-7-6-8-10-12-14-20(3)16-17-22(24)26-19-5-2/h20H,4-19H2,1-3H3.
What are the key properties of dipropyl 4-methylpentadecanedioate?
dipropyl 4-methylpentadecanedioate 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 dipropyl 4-methylpentadecanedioate is sourced from PubChem (CID 87116184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).