8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate

C12H21O4- — CID 22106907

IUPAC8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)CCCCCCC(=O)[O-]
InChIInChI=1S/C12H22O4/c1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14)/p-1
InChIKeyBONUHUQZCZQQEN-UHFFFAOYSA-M
MW229.30 g/mol
LogP1.42
Rot. Bonds7

About 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate

8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate (PubChem CID 22106907) has the molecular formula C12H21O4- and a molecular weight of 229.30 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
PubChem CID22106907
Molecular FormulaC12H21O4-
Molecular Weight229.30 g/mol
Exact Mass229.14
IUPAC Name8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)CCCCCCC(=O)[O-]
InChIInChI=1S/C12H22O4/c1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14)/p-1
InChIKeyBONUHUQZCZQQEN-UHFFFAOYSA-M
XLogP1.42
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 8-fluorooctanoate
CID 155896225
tert-butyl 10-iododecanoate
CID 139600441

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate (CID 22106907) is 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate is CC(C)(C)OC(=O)CCCCCCC(=O)[O-].
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate?
The InChIKey is BONUHUQZCZQQEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O4/c1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate?
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate has a molecular weight of 229.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate is sourced from PubChem (CID 22106907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).