5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate

C14H26O4 — CID 155065000

IUPAC5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate
SMILESCCC(C)(C)OC(=O)CC[C@H](C)C(=O)OC(C)C
InChIInChI=1S/C14H26O4/c1-7-14(5,6)18-12(15)9-8-11(4)13(16)17-10(2)3/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeySDTPYNDCLSBNBT-NSHDSACASA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds7

About 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate

5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate (PubChem CID 155065000) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate
PubChem CID155065000
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate
SMILESCCC(C)(C)OC(=O)CC[C@H](C)C(=O)OC(C)C
InChIInChI=1S/C14H26O4/c1-7-14(5,6)18-12(15)9-8-11(4)13(16)17-10(2)3/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeySDTPYNDCLSBNBT-NSHDSACASA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

bis(2-cyanopropan-2-yl) 2-methylpentanedioate
CID 88550574
5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
CID 155064950
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
CID 139936835
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
diethyl (2S)-2-methylpentanedioate
CID 89120789
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
bis(2-methylbutan-2-yl) 2-aminopropanedioate
CID 141226339
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate?
The IUPAC name of 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate (CID 155065000) is 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate.
What is the SMILES notation for 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate?
The canonical SMILES for 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate is CCC(C)(C)OC(=O)CC[C@H](C)C(=O)OC(C)C.
What is the InChIKey of 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate?
The InChIKey is SDTPYNDCLSBNBT-NSHDSACASA-N. The full InChI is InChI=1S/C14H26O4/c1-7-14(5,6)18-12(15)9-8-11(4)13(16)17-10(2)3/h10-11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate?
5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate is sourced from PubChem (CID 155065000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).