dipropyl 4-methylicosanedioate

C27H52O4 — CID 87117067

IUPACdipropyl 4-methylicosanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCC
InChIInChI=1S/C27H52O4/c1-4-23-30-26(28)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25(3)21-22-27(29)31-24-5-2/h25H,4-24H2,1-3H3
InChIKeyUPAIVTLCHDLQQI-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.16
Rot. Bonds23

About dipropyl 4-methylicosanedioate

dipropyl 4-methylicosanedioate (PubChem CID 87117067) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is dipropyl 4-methylicosanedioate.

Molecular Properties

Compound Namedipropyl 4-methylicosanedioate
PubChem CID87117067
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Namedipropyl 4-methylicosanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCC
InChIInChI=1S/C27H52O4/c1-4-23-30-26(28)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25(3)21-22-27(29)31-24-5-2/h25H,4-24H2,1-3H3
InChIKeyUPAIVTLCHDLQQI-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.16
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-methylpentadecanedioate
CID 87116184
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-methylicosanedioate?
The IUPAC name of dipropyl 4-methylicosanedioate (CID 87117067) is dipropyl 4-methylicosanedioate.
What is the SMILES notation for dipropyl 4-methylicosanedioate?
The canonical SMILES for dipropyl 4-methylicosanedioate is CCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCC.
What is the InChIKey of dipropyl 4-methylicosanedioate?
The InChIKey is UPAIVTLCHDLQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-4-23-30-26(28)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25(3)21-22-27(29)31-24-5-2/h25H,4-24H2,1-3H3.
What are the key properties of dipropyl 4-methylicosanedioate?
dipropyl 4-methylicosanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.16, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 4-methylicosanedioate is sourced from PubChem (CID 87117067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).