dipropyl 2-methylpentadecanedioate

C22H42O4 — CID 87116144

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

About dipropyl 2-methylpentadecanedioate

dipropyl 2-methylpentadecanedioate (PubChem CID 87116144) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dipropyl 2-methylpentadecanedioate.

Molecular Properties

Compound Namedipropyl 2-methylpentadecanedioate
PubChem CID87116144
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedipropyl 2-methylpentadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCC(C)C(=O)OCCC
InChIInChI=1S/C22H42O4/c1-4-18-25-21(23)17-15-13-11-9-7-6-8-10-12-14-16-20(3)22(24)26-19-5-2/h20H,4-19H2,1-3H3
InChIKeyPDAUYKWABDGWNV-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'}

Analyze dipropyl 2-methylpentadecanedioate 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

dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methyloctadecanedioate
CID 87117786
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-methylpentadecanedioate?
The IUPAC name of dipropyl 2-methylpentadecanedioate (CID 87116144) is dipropyl 2-methylpentadecanedioate.
What is the SMILES notation for dipropyl 2-methylpentadecanedioate?
The canonical SMILES for dipropyl 2-methylpentadecanedioate is CCCOC(=O)CCCCCCCCCCCCC(C)C(=O)OCCC.
What is the InChIKey of dipropyl 2-methylpentadecanedioate?
The InChIKey is PDAUYKWABDGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-18-25-21(23)17-15-13-11-9-7-6-8-10-12-14-16-20(3)22(24)26-19-5-2/h20H,4-19H2,1-3H3.
What are the key properties of dipropyl 2-methylpentadecanedioate?
dipropyl 2-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 2-methylpentadecanedioate is sourced from PubChem (CID 87116144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).