(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate

C17H22O4 — CID 71001624

IUPAC(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
SMILESCCC(=O)OC1CC2CC1C1C3CC(C4COC(=O)C43)C21
InChIInChI=1S/C17H22O4/c1-2-13(18)21-12-4-7-3-9(12)15-10-5-8(14(7)15)11-6-20-17(19)16(10)11/h7-12,14-16H,2-6H2,1H3
InChIKeyVOSFSSDKERKBQZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.02
Rot. Bonds2

About (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate

(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate (PubChem CID 71001624) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate.

Molecular Properties

Compound Name(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
PubChem CID71001624
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
SMILESCCC(=O)OC1CC2CC1C1C3CC(C4COC(=O)C43)C21
InChIInChI=1S/C17H22O4/c1-2-13(18)21-12-4-7-3-9(12)15-10-5-8(14(7)15)11-6-20-17(19)16(10)11/h7-12,14-16H,2-6H2,1H3
InChIKeyVOSFSSDKERKBQZ-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate?
The IUPAC name of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate (CID 71001624) is (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate.
What is the SMILES notation for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate?
The canonical SMILES for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate is CCC(=O)OC1CC2CC1C1C3CC(C4COC(=O)C43)C21.
What is the InChIKey of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate?
The InChIKey is VOSFSSDKERKBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-2-13(18)21-12-4-7-3-9(12)15-10-5-8(14(7)15)11-6-20-17(19)16(10)11/h7-12,14-16H,2-6H2,1H3.
What are the key properties of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate?
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate is sourced from PubChem (CID 71001624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).