4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate

C14H26O4 — CID 91701929

IUPAC4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H26O4/c1-6-7-11(4)17-13(15)8-9-14(16)18-12(5)10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyJONOCWHTZOAQQC-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds8

About 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate

4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate (PubChem CID 91701929) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
PubChem CID91701929
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H26O4/c1-6-7-11(4)17-13(15)8-9-14(16)18-12(5)10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyJONOCWHTZOAQQC-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
CID 91701834
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl 4-(methylamino)butanoate
CID 102982621
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
pentan-2-yl 6-aminohexanoate
CID 102982561
4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate
CID 121429264
4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate
CID 91701879

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate (CID 91701929) is 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate is CCCC(C)OC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate?
The InChIKey is JONOCWHTZOAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-7-11(4)17-13(15)8-9-14(16)18-12(5)10(2)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate is sourced from PubChem (CID 91701929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).