dipentyl 4-methylicosanedioate

C31H60O4 — CID 87117326

IUPACdipentyl 4-methylicosanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCC
InChIInChI=1S/C31H60O4/c1-4-6-21-27-34-30(32)24-20-18-16-14-12-10-8-9-11-13-15-17-19-23-29(3)25-26-31(33)35-28-22-7-5-2/h29H,4-28H2,1-3H3
InChIKeyMGUCSWUOQOLPMQ-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.72
Rot. Bonds27

About dipentyl 4-methylicosanedioate

dipentyl 4-methylicosanedioate (PubChem CID 87117326) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is dipentyl 4-methylicosanedioate.

Molecular Properties

Compound Namedipentyl 4-methylicosanedioate
PubChem CID87117326
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namedipentyl 4-methylicosanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCC
InChIInChI=1S/C31H60O4/c1-4-6-21-27-34-30(32)24-20-18-16-14-12-10-8-9-11-13-15-17-19-23-29(3)25-26-31(33)35-28-22-7-5-2/h29H,4-28H2,1-3H3
InChIKeyMGUCSWUOQOLPMQ-UHFFFAOYSA-N
XLogP9.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.72
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

dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylheptadecanedioate
CID 87117685
nonyl 4-methyldodecanoate
CID 135391572
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
diheptyl 3-methyldodecanedioate
CID 87115928
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
4-methyloctyl octanoate
CID 177339666
bis(3-methyltetradecyl) hexanedioate
CID 177339640
dipropyl 4-methylpentadecanedioate
CID 87116184

Frequently Asked Questions

What is the IUPAC name of dipentyl 4-methylicosanedioate?
The IUPAC name of dipentyl 4-methylicosanedioate (CID 87117326) is dipentyl 4-methylicosanedioate.
What is the SMILES notation for dipentyl 4-methylicosanedioate?
The canonical SMILES for dipentyl 4-methylicosanedioate is CCCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCC.
What is the InChIKey of dipentyl 4-methylicosanedioate?
The InChIKey is MGUCSWUOQOLPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-4-6-21-27-34-30(32)24-20-18-16-14-12-10-8-9-11-13-15-17-19-23-29(3)25-26-31(33)35-28-22-7-5-2/h29H,4-28H2,1-3H3.
What are the key properties of dipentyl 4-methylicosanedioate?
dipentyl 4-methylicosanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.72, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 4-methylicosanedioate is sourced from PubChem (CID 87117326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).