dipropyl 2-methyloctadecanedioate

C25H48O4 — CID 87117786

IUPACdipropyl 2-methyloctadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCC(C)C(=O)OCCC
InChIInChI=1S/C25H48O4/c1-4-21-28-24(26)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23(3)25(27)29-22-5-2/h23H,4-22H2,1-3H3
InChIKeyPJZWJFGCYAFFON-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds21

About dipropyl 2-methyloctadecanedioate

dipropyl 2-methyloctadecanedioate (PubChem CID 87117786) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dipropyl 2-methyloctadecanedioate.

Molecular Properties

Compound Namedipropyl 2-methyloctadecanedioate
PubChem CID87117786
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedipropyl 2-methyloctadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCC(C)C(=O)OCCC
InChIInChI=1S/C25H48O4/c1-4-21-28-24(26)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23(3)25(27)29-22-5-2/h23H,4-22H2,1-3H3
InChIKeyPJZWJFGCYAFFON-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
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 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dibutyl 2-methyldodecanedioate
CID 87116818
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
diethyl 2-methylicosanedioate
CID 87117877
propyl 10-methylundecanoate
CID 138489997
diethyl 2-methyltridecanedioate
CID 87116359
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
bis(4-methylpentyl) 2-methylheptadecanedioate
CID 87117266
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-methyloctadecanedioate?
The IUPAC name of dipropyl 2-methyloctadecanedioate (CID 87117786) is dipropyl 2-methyloctadecanedioate.
What is the SMILES notation for dipropyl 2-methyloctadecanedioate?
The canonical SMILES for dipropyl 2-methyloctadecanedioate is CCCOC(=O)CCCCCCCCCCCCCCCC(C)C(=O)OCCC.
What is the InChIKey of dipropyl 2-methyloctadecanedioate?
The InChIKey is PJZWJFGCYAFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-21-28-24(26)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23(3)25(27)29-22-5-2/h23H,4-22H2,1-3H3.
What are the key properties of dipropyl 2-methyloctadecanedioate?
dipropyl 2-methyloctadecanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-methyloctadecanedioate is sourced from PubChem (CID 87117786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).