4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate

C13H24O4 — CID 91702541

IUPAC4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C13H24O4/c1-5-9-16-12(14)7-8-13(15)17-11(6-2)10(3)4/h10-11H,5-9H2,1-4H3
InChIKeyPIKMCILJJNQAPR-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds8

About 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate

4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate (PubChem CID 91702541) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
PubChem CID91702541
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C13H24O4/c1-5-9-16-12(14)7-8-13(15)17-11(6-2)10(3)4/h10-11H,5-9H2,1-4H3
InChIKeyPIKMCILJJNQAPR-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
CID 91701828
dipropyl 4,7-dioxodecanedioate
CID 174356334
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate (CID 91702541) is 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate?
The InChIKey is PIKMCILJJNQAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-9-16-12(14)7-8-13(15)17-11(6-2)10(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate is sourced from PubChem (CID 91702541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).