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

C15H28O4 — CID 91701834

IUPAC4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
SMILESCCCC(C)COC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C15H28O4/c1-6-7-12(4)10-18-14(16)8-9-15(17)19-13(5)11(2)3/h11-13H,6-10H2,1-5H3
InChIKeyIPFOPRGFBFOBGU-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.33
Rot. Bonds9

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

4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate (PubChem CID 91701834) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
PubChem CID91701834
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
SMILESCCCC(C)COC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C15H28O4/c1-6-7-12(4)10-18-14(16)8-9-15(17)19-13(5)11(2)3/h11-13H,6-10H2,1-5H3
InChIKeyIPFOPRGFBFOBGU-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
CID 91705377
bis(2-methylpentyl) heptanedioate
CID 91718408
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929
bis(2-methylnonyl) butanedioate
CID 87342717
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
2,7-dimethyloctyl butanoate
CID 3024201
2-methylundecyl undecanoate
CID 71429255
2-methylpentyl 6-amino-4,4-dimethylhexanoate
CID 103284096
bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate (CID 91701834) is 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate is CCCC(C)COC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate?
The InChIKey is IPFOPRGFBFOBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-7-12(4)10-18-14(16)8-9-15(17)19-13(5)11(2)3/h11-13H,6-10H2,1-5H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.33, 9 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-(2-methylpentyl) butanedioate is sourced from PubChem (CID 91701834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).