dipropan-2-yl 4-methyloctadecanedioate

C25H48O4 — CID 87117331

IUPACdipropan-2-yl 4-methyloctadecanedioate
SMILESCC(CCCCCCCCCCCCCC(=O)OC(C)C)CCC(=O)OC(C)C
InChIInChI=1S/C25H48O4/c1-21(2)28-24(26)18-16-14-12-10-8-6-7-9-11-13-15-17-23(5)19-20-25(27)29-22(3)4/h21-23H,6-20H2,1-5H3
InChIKeyLRMQVSZAKVPFMD-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds19

About dipropan-2-yl 4-methyloctadecanedioate

dipropan-2-yl 4-methyloctadecanedioate (PubChem CID 87117331) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dipropan-2-yl 4-methyloctadecanedioate.

Molecular Properties

Compound Namedipropan-2-yl 4-methyloctadecanedioate
PubChem CID87117331
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedipropan-2-yl 4-methyloctadecanedioate
SMILESCC(CCCCCCCCCCCCCC(=O)OC(C)C)CCC(=O)OC(C)C
InChIInChI=1S/C25H48O4/c1-21(2)28-24(26)18-16-14-12-10-8-6-7-9-11-13-15-17-23(5)19-20-25(27)29-22(3)4/h21-23H,6-20H2,1-5H3
InChIKeyLRMQVSZAKVPFMD-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
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

dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
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
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl undecanoate
CID 3016538
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067
propan-2-yl 4,6-dimethylheptanoate
CID 134189436
propan-2-yl dodecanoate;titanium(2+)
CID 18314327

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-methyloctadecanedioate?
The IUPAC name of dipropan-2-yl 4-methyloctadecanedioate (CID 87117331) is dipropan-2-yl 4-methyloctadecanedioate.
What is the SMILES notation for dipropan-2-yl 4-methyloctadecanedioate?
The canonical SMILES for dipropan-2-yl 4-methyloctadecanedioate is CC(CCCCCCCCCCCCCC(=O)OC(C)C)CCC(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 4-methyloctadecanedioate?
The InChIKey is LRMQVSZAKVPFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-21(2)28-24(26)18-16-14-12-10-8-6-7-9-11-13-15-17-23(5)19-20-25(27)29-22(3)4/h21-23H,6-20H2,1-5H3.
What are the key properties of dipropan-2-yl 4-methyloctadecanedioate?
dipropan-2-yl 4-methyloctadecanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-methyloctadecanedioate is sourced from PubChem (CID 87117331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).