7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one

C19H32O2 — CID 54365012

IUPAC7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one
SMILESCCCCCCCCCCCC1CC23COC(=O)C1(C2)C3
InChIInChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-18-13-19(16,14-18)17(20)21-15-18/h16H,2-15H2,1H3
InChIKeyUPEKJYJTTGAERT-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.25
Rot. Bonds10

About 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one

7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one (PubChem CID 54365012) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one.

Molecular Properties

Compound Name7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one
PubChem CID54365012
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one
SMILESCCCCCCCCCCCC1CC23COC(=O)C1(C2)C3
InChIInChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-18-13-19(16,14-18)17(20)21-15-18/h16H,2-15H2,1H3
InChIKeyUPEKJYJTTGAERT-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one
CID 90973395
1,1-dimethyl-2-octylcyclopropane
CID 15329257
1,1-dibromo-2-octylcyclopropane
CID 2780238
1,1-dichloro-2-octylcyclopropane
CID 10799099
(2R)-1,1-difluoro-2-octylcyclopropane
CID 122227717
5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
CID 54188835
3-dodecyloxetan-2-one
CID 165020567
2,6-dihexylspiro[3.3]heptane
CID 58679549
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
5-tridecyloxan-2-one
CID 171636062
4-dodecyloxetan-2-one
CID 90110174
5-decyl-1-methylidene-1-silaspiro[2.2]pentane
CID 169011665

Frequently Asked Questions

What is the IUPAC name of 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one?
The IUPAC name of 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one (CID 54365012) is 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one.
What is the SMILES notation for 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one?
The canonical SMILES for 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one is CCCCCCCCCCCC1CC23COC(=O)C1(C2)C3.
What is the InChIKey of 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one?
The InChIKey is UPEKJYJTTGAERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-18-13-19(16,14-18)17(20)21-15-18/h16H,2-15H2,1H3.
What are the key properties of 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one?
7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one has a molecular weight of 292.46 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one is sourced from PubChem (CID 54365012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).