1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one

C17H16O3 — CID 135011459

IUPAC1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C12OC3(C(=O)C=C)C4C5CC(C6C5C3C61)C42
InChIInChI=1S/C17H16O3/c1-3-8(18)16-12-6-5-7-11-10(6)14(16)15(11)17(20-16,13(7)12)9(19)4-2/h3-4,6-7,10-15H,1-2,5H2
InChIKeyRYQIKXBOSFNFRJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.39
Rot. Bonds4

About 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one

1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one (PubChem CID 135011459) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one
PubChem CID135011459
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C12OC3(C(=O)C=C)C4C5CC(C6C5C3C61)C42
InChIInChI=1S/C17H16O3/c1-3-8(18)16-12-6-5-7-11-10(6)14(16)15(11)17(20-16,13(7)12)9(19)4-2/h3-4,6-7,10-15H,1-2,5H2
InChIKeyRYQIKXBOSFNFRJ-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one (CID 135011459) is 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one is C=CC(=O)C12OC3(C(=O)C=C)C4C5CC(C6C5C3C61)C42.
What is the InChIKey of 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one?
The InChIKey is RYQIKXBOSFNFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-3-8(18)16-12-6-5-7-11-10(6)14(16)15(11)17(20-16,13(7)12)9(19)4-2/h3-4,6-7,10-15H,1-2,5H2.
What are the key properties of 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one?
1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-prop-2-enoyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 135011459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).