carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate

C12H20O7 — CID 174993698

IUPACcarboxyoxy (5-methyl-1-oxononan-5-yl) carbonate
SMILESCCCCC(C)(CCCC=O)OC(=O)OOC(=O)O
InChIInChI=1S/C12H20O7/c1-3-4-7-12(2,8-5-6-9-13)17-11(16)19-18-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQAYOECGBBFWREZ-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.07
Rot. Bonds8

About carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate

carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate (PubChem CID 174993698) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate.

Molecular Properties

Compound Namecarboxyoxy (5-methyl-1-oxononan-5-yl) carbonate
PubChem CID174993698
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Namecarboxyoxy (5-methyl-1-oxononan-5-yl) carbonate
SMILESCCCCC(C)(CCCC=O)OC(=O)OOC(=O)O
InChIInChI=1S/C12H20O7/c1-3-4-7-12(2,8-5-6-9-13)17-11(16)19-18-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQAYOECGBBFWREZ-UHFFFAOYSA-N
XLogP3.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
carbonic acid;dodecanal
CID 87947916
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
4-(2-methylhexan-2-yloxy)butanal
CID 87079599
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
carboxyoxy dodecyl carbonate
CID 89262401
ruthenium;tridecanal
CID 175429355
pentanal;stannane
CID 173131916
neodymium;pentanal
CID 87838749
1-(5-methylnonan-5-yloxy)ethane-1,1-diol
CID 54213757
2-methylhexan-2-yl N-(2-oxoethyl)carbamate
CID 138646437

Frequently Asked Questions

What is the IUPAC name of carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate?
The IUPAC name of carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate (CID 174993698) is carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate.
What is the SMILES notation for carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate?
The canonical SMILES for carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate is CCCCC(C)(CCCC=O)OC(=O)OOC(=O)O.
What is the InChIKey of carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate?
The InChIKey is QAYOECGBBFWREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-3-4-7-12(2,8-5-6-9-13)17-11(16)19-18-10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate?
carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate has a molecular weight of 276.28 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate is sourced from PubChem (CID 174993698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).