1-O-decan-2-yl 4-O-heptan-4-yl butanedioate

C21H40O4 — CID 91702293

IUPAC1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC(CCC)CCC
InChIInChI=1S/C21H40O4/c1-5-8-9-10-11-12-15-18(4)24-20(22)16-17-21(23)25-19(13-6-2)14-7-3/h18-19H,5-17H2,1-4H3
InChIKeyMJFPDSOBRHBZBT-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds16

About 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate

1-O-decan-2-yl 4-O-heptan-4-yl butanedioate (PubChem CID 91702293) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate.

Molecular Properties

Compound Name1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
PubChem CID91702293
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC(CCC)CCC
InChIInChI=1S/C21H40O4/c1-5-8-9-10-11-12-15-18(4)24-20(22)16-17-21(23)25-19(13-6-2)14-7-3/h18-19H,5-17H2,1-4H3
InChIKeyMJFPDSOBRHBZBT-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
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

1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
CID 91707800
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362

Frequently Asked Questions

What is the IUPAC name of 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate?
The IUPAC name of 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate (CID 91702293) is 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate.
What is the SMILES notation for 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate?
The canonical SMILES for 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OC(CCC)CCC.
What is the InChIKey of 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate?
The InChIKey is MJFPDSOBRHBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-8-9-10-11-12-15-18(4)24-20(22)16-17-21(23)25-19(13-6-2)14-7-3/h18-19H,5-17H2,1-4H3.
What are the key properties of 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate?
1-O-decan-2-yl 4-O-heptan-4-yl butanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decan-2-yl 4-O-heptan-4-yl butanedioate is sourced from PubChem (CID 91702293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).