(6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate

C19H32O5 — CID 54252025

IUPAC(6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate
SMILESCCCCC1CCC(OC(=O)C2(C)CCCCCCO2)COC1=O
InChIInChI=1S/C19H32O5/c1-3-4-9-15-10-11-16(14-22-17(15)20)24-18(21)19(2)12-7-5-6-8-13-23-19/h15-16H,3-14H2,1-2H3
InChIKeyQXLDXLVVDGRJRH-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.78
Rot. Bonds5

About (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate

(6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate (PubChem CID 54252025) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate.

Molecular Properties

Compound Name(6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate
PubChem CID54252025
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate
SMILESCCCCC1CCC(OC(=O)C2(C)CCCCCCO2)COC1=O
InChIInChI=1S/C19H32O5/c1-3-4-9-15-10-11-16(14-22-17(15)20)24-18(21)19(2)12-7-5-6-8-13-23-19/h15-16H,3-14H2,1-2H3
InChIKeyQXLDXLVVDGRJRH-UHFFFAOYSA-N
XLogP3.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate?
The IUPAC name of (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate (CID 54252025) is (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate.
What is the SMILES notation for (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate?
The canonical SMILES for (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate is CCCCC1CCC(OC(=O)C2(C)CCCCCCO2)COC1=O.
What is the InChIKey of (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate?
The InChIKey is QXLDXLVVDGRJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-3-4-9-15-10-11-16(14-22-17(15)20)24-18(21)19(2)12-7-5-6-8-13-23-19/h15-16H,3-14H2,1-2H3.
What are the key properties of (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate?
(6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate is sourced from PubChem (CID 54252025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).