dipropan-2-yl 4-methylnonadecanedioate

C26H50O4 — CID 87116934

IUPACdipropan-2-yl 4-methylnonadecanedioate
SMILESCC(CCCCCCCCCCCCCCC(=O)OC(C)C)CCC(=O)OC(C)C
InChIInChI=1S/C26H50O4/c1-22(2)29-25(27)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(5)20-21-26(28)30-23(3)4/h22-24H,6-21H2,1-5H3
InChIKeyWLQVBPFWHBBMFU-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.77
Rot. Bonds20

About dipropan-2-yl 4-methylnonadecanedioate

dipropan-2-yl 4-methylnonadecanedioate (PubChem CID 87116934) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is dipropan-2-yl 4-methylnonadecanedioate.

Molecular Properties

Compound Namedipropan-2-yl 4-methylnonadecanedioate
PubChem CID87116934
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namedipropan-2-yl 4-methylnonadecanedioate
SMILESCC(CCCCCCCCCCCCCCC(=O)OC(C)C)CCC(=O)OC(C)C
InChIInChI=1S/C26H50O4/c1-22(2)29-25(27)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(5)20-21-26(28)30-23(3)4/h22-24H,6-21H2,1-5H3
InChIKeyWLQVBPFWHBBMFU-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.77
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

dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dimethyl 4-methyltetradecanedioate
CID 87116988
propan-2-yl 6-methylheptanoate
CID 23338189
diethyl 4-methylpentadecanedioate
CID 87116582
diethyl 4-methylhexadecanedioate
CID 87116556
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl 4,6-dimethylheptanoate
CID 134189436

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-methylnonadecanedioate?
The IUPAC name of dipropan-2-yl 4-methylnonadecanedioate (CID 87116934) is dipropan-2-yl 4-methylnonadecanedioate.
What is the SMILES notation for dipropan-2-yl 4-methylnonadecanedioate?
The canonical SMILES for dipropan-2-yl 4-methylnonadecanedioate is CC(CCCCCCCCCCCCCCC(=O)OC(C)C)CCC(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 4-methylnonadecanedioate?
The InChIKey is WLQVBPFWHBBMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-22(2)29-25(27)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(5)20-21-26(28)30-23(3)4/h22-24H,6-21H2,1-5H3.
What are the key properties of dipropan-2-yl 4-methylnonadecanedioate?
dipropan-2-yl 4-methylnonadecanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.77, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-methylnonadecanedioate is sourced from PubChem (CID 87116934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).