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

C19H36O4 — CID 91702306

IUPAC4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC(C)CCC
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-13-17(4)23-19(21)15-14-18(20)22-16(3)12-6-2/h16-17H,5-15H2,1-4H3
InChIKeyCMVKBEJUFFAIPO-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds14

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

4-O-decan-2-yl 1-O-pentan-2-yl butanedioate (PubChem CID 91702306) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
PubChem CID91702306
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC(C)CCC
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-13-17(4)23-19(21)15-14-18(20)22-16(3)12-6-2/h16-17H,5-15H2,1-4H3
InChIKeyCMVKBEJUFFAIPO-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
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-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl butanoate
CID 551252
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate (CID 91702306) is 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OC(C)CCC.
What is the InChIKey of 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate?
The InChIKey is CMVKBEJUFFAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-7-8-9-10-11-13-17(4)23-19(21)15-14-18(20)22-16(3)12-6-2/h16-17H,5-15H2,1-4H3.
What are the key properties of 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate?
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-pentan-2-yl butanedioate is sourced from PubChem (CID 91702306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).