(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate

C17H20O4 — CID 58667668

IUPAC(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1C1C3CC(C4COC(=O)C43)C21
InChIInChI=1S/C17H20O4/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/h2,7-12,14-16H,1,3-6H2
InChIKeyGYSGZHQPQOACDY-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.80
Rot. Bonds2

About (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate

(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate (PubChem CID 58667668) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
PubChem CID58667668
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1C1C3CC(C4COC(=O)C43)C21
InChIInChI=1S/C17H20O4/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/h2,7-12,14-16H,1,3-6H2
InChIKeyGYSGZHQPQOACDY-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888766
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
(3R)-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 166653902
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168890
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate
CID 154536495
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) prop-2-enoate
CID 23594296
9-ethenoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034576
(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate
CID 58165477

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) prop-2-enoate?
The IUPAC name of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate (CID 58667668) is (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate.
What is the SMILES notation for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate?
The canonical SMILES for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate is C=CC(=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) prop-2-enoate?
The InChIKey is GYSGZHQPQOACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/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/h2,7-12,14-16H,1,3-6H2.
What are the key properties of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate?
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 1.80, 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) prop-2-enoate is sourced from PubChem (CID 58667668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).