dipentyl 4-methylheptadecanedioate

C28H54O4 — CID 87117685

IUPACdipentyl 4-methylheptadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCC(C)CCC(=O)OCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-18-24-31-27(29)21-17-15-13-11-9-8-10-12-14-16-20-26(3)22-23-28(30)32-25-19-7-5-2/h26H,4-25H2,1-3H3
InChIKeyGLSCNSFFTNUJQK-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds24

About dipentyl 4-methylheptadecanedioate

dipentyl 4-methylheptadecanedioate (PubChem CID 87117685) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is dipentyl 4-methylheptadecanedioate.

Molecular Properties

Compound Namedipentyl 4-methylheptadecanedioate
PubChem CID87117685
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedipentyl 4-methylheptadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCC(C)CCC(=O)OCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-18-24-31-27(29)21-17-15-13-11-9-8-10-12-14-16-20-26(3)22-23-28(30)32-25-19-7-5-2/h26H,4-25H2,1-3H3
InChIKeyGLSCNSFFTNUJQK-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipentyl 4-methylheptadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
nonyl 4-methyldodecanoate
CID 135391572
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
diheptyl 3-methyldodecanedioate
CID 87115928
bis(3-methyltetradecyl) hexanedioate
CID 177339640
4-methyloctyl octanoate
CID 177339666
dipropyl 4-methylpentadecanedioate
CID 87116184

Frequently Asked Questions

What is the IUPAC name of dipentyl 4-methylheptadecanedioate?
The IUPAC name of dipentyl 4-methylheptadecanedioate (CID 87117685) is dipentyl 4-methylheptadecanedioate.
What is the SMILES notation for dipentyl 4-methylheptadecanedioate?
The canonical SMILES for dipentyl 4-methylheptadecanedioate is CCCCCOC(=O)CCCCCCCCCCCCC(C)CCC(=O)OCCCCC.
What is the InChIKey of dipentyl 4-methylheptadecanedioate?
The InChIKey is GLSCNSFFTNUJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-18-24-31-27(29)21-17-15-13-11-9-8-10-12-14-16-20-26(3)22-23-28(30)32-25-19-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of dipentyl 4-methylheptadecanedioate?
dipentyl 4-methylheptadecanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 4-methylheptadecanedioate is sourced from PubChem (CID 87117685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).