dipropan-2-yl 3-ethylheptadecanedioate

C25H48O4 — CID 87116948

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

About dipropan-2-yl 3-ethylheptadecanedioate

dipropan-2-yl 3-ethylheptadecanedioate (PubChem CID 87116948) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dipropan-2-yl 3-ethylheptadecanedioate.

Molecular Properties

Compound Namedipropan-2-yl 3-ethylheptadecanedioate
PubChem CID87116948
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedipropan-2-yl 3-ethylheptadecanedioate
SMILESCCC(CCCCCCCCCCCCCC(=O)OC(C)C)CC(=O)OC(C)C
InChIInChI=1S/C25H48O4/c1-6-23(20-25(27)29-22(4)5)18-16-14-12-10-8-7-9-11-13-15-17-19-24(26)28-21(2)3/h21-23H,6-20H2,1-5H3
InChIKeyZMKHUVXVZSGDOH-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

propan-2-yl 3-hexylundecanoate
CID 58322024
dipropyl 3-ethylpentadecanedioate
CID 87116474
dipropyl 3-ethylicosanedioate
CID 87117792
bis(5-methylhexyl) 3-ethyltridecanedioate
CID 87116784
bis(4-methylpentyl) 3-ethylpentadecanedioate
CID 87116900
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
dibutyl 3-ethyltridecanedioate
CID 87116234
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
dioctyl 3-ethyltridecanedioate
CID 87117223

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3-ethylheptadecanedioate?
The IUPAC name of dipropan-2-yl 3-ethylheptadecanedioate (CID 87116948) is dipropan-2-yl 3-ethylheptadecanedioate.
What is the SMILES notation for dipropan-2-yl 3-ethylheptadecanedioate?
The canonical SMILES for dipropan-2-yl 3-ethylheptadecanedioate is CCC(CCCCCCCCCCCCCC(=O)OC(C)C)CC(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 3-ethylheptadecanedioate?
The InChIKey is ZMKHUVXVZSGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-6-23(20-25(27)29-22(4)5)18-16-14-12-10-8-7-9-11-13-15-17-19-24(26)28-21(2)3/h21-23H,6-20H2,1-5H3.
What are the key properties of dipropan-2-yl 3-ethylheptadecanedioate?
dipropan-2-yl 3-ethylheptadecanedioate 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 3-ethylheptadecanedioate is sourced from PubChem (CID 87116948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).