propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate

C12H22O5 — CID 156801074

IUPACpropan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
SMILESCCCCOC(=O)OC(C)(C)C(=O)OC(C)C
InChIInChI=1S/C12H22O5/c1-6-7-8-15-11(14)17-12(4,5)10(13)16-9(2)3/h9H,6-8H2,1-5H3
InChIKeyDUDJDZVXPWRGNV-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.67
Rot. Bonds6

About propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate

propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate (PubChem CID 156801074) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
PubChem CID156801074
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namepropan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
SMILESCCCCOC(=O)OC(C)(C)C(=O)OC(C)C
InChIInChI=1S/C12H22O5/c1-6-7-8-15-11(14)17-12(4,5)10(13)16-9(2)3/h9H,6-8H2,1-5H3
InChIKeyDUDJDZVXPWRGNV-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
butyl 2-iodo-2-methylpropanoate
CID 87865989
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
propan-2-yl 2,2-didodecoxypropanoate
CID 20559771
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl pentan-3-yl carbonate
CID 155213116
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate (CID 156801074) is propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate is CCCCOC(=O)OC(C)(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate?
The InChIKey is DUDJDZVXPWRGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-7-8-15-11(14)17-12(4,5)10(13)16-9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate?
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate has a molecular weight of 246.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate is sourced from PubChem (CID 156801074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).