butan-2-yl 4,4-dimethylpentanoate

C11H22O2 — CID 89192130

IUPACbutan-2-yl 4,4-dimethylpentanoate
SMILESCCC(C)OC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O2/c1-6-9(2)13-10(12)7-8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyPEOSXJKXTQZBGJ-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.15
Rot. Bonds4

About butan-2-yl 4,4-dimethylpentanoate

butan-2-yl 4,4-dimethylpentanoate (PubChem CID 89192130) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is butan-2-yl 4,4-dimethylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 4,4-dimethylpentanoate
PubChem CID89192130
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namebutan-2-yl 4,4-dimethylpentanoate
SMILESCCC(C)OC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O2/c1-6-9(2)13-10(12)7-8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyPEOSXJKXTQZBGJ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate
CID 123325340
butan-2-yl 4-methylhexanoate
CID 137387388
butan-2-yl 4-iodopentanoate
CID 146451457
butan-2-yl (E)-hex-4-enoate
CID 167677654
butan-2-yl 4-methoxybutanoate
CID 134215761
butan-2-yl pent-4-enoate
CID 58193499
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
dibutan-2-yl 3-ethylhexanedioate
CID 593762

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4,4-dimethylpentanoate?
The IUPAC name of butan-2-yl 4,4-dimethylpentanoate (CID 89192130) is butan-2-yl 4,4-dimethylpentanoate.
What is the SMILES notation for butan-2-yl 4,4-dimethylpentanoate?
The canonical SMILES for butan-2-yl 4,4-dimethylpentanoate is CCC(C)OC(=O)CCC(C)(C)C.
What is the InChIKey of butan-2-yl 4,4-dimethylpentanoate?
The InChIKey is PEOSXJKXTQZBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-9(2)13-10(12)7-8-11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of butan-2-yl 4,4-dimethylpentanoate?
butan-2-yl 4,4-dimethylpentanoate has a molecular weight of 186.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4,4-dimethylpentanoate is sourced from PubChem (CID 89192130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).