3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one

C18H22O2 — CID 170070100

IUPAC3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one
SMILESC=C1CC[C@H](C(=C)C)[C@@H](/C=C\C(=O)C2=CC(=O)CC2)C1
InChIInChI=1S/C18H22O2/c1-12(2)17-8-4-13(3)10-14(17)6-9-18(20)15-5-7-16(19)11-15/h6,9,11,14,17H,1,3-5,7-8,10H2,2H3/b9-6-/t14-,17+/m0/s1
InChIKeyZAYKDESJSZBXLZ-JZRQXCEKSA-N
MW270.37 g/mol
LogP3.95
Rot. Bonds4

About 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one

3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one (PubChem CID 170070100) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one
PubChem CID170070100
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one
SMILESC=C1CC[C@H](C(=C)C)[C@@H](/C=C\C(=O)C2=CC(=O)CC2)C1
InChIInChI=1S/C18H22O2/c1-12(2)17-8-4-13(3)10-14(17)6-9-18(20)15-5-7-16(19)11-15/h6,9,11,14,17H,1,3-5,7-8,10H2,2H3/b9-6-/t14-,17+/m0/s1
InChIKeyZAYKDESJSZBXLZ-JZRQXCEKSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one (CID 170070100) is 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one is C=C1CC[C@H](C(=C)C)[C@@H](/C=C\C(=O)C2=CC(=O)CC2)C1.
What is the InChIKey of 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one?
The InChIKey is ZAYKDESJSZBXLZ-JZRQXCEKSA-N. The full InChI is InChI=1S/C18H22O2/c1-12(2)17-8-4-13(3)10-14(17)6-9-18(20)15-5-7-16(19)11-15/h6,9,11,14,17H,1,3-5,7-8,10H2,2H3/b9-6-/t14-,17+/m0/s1.
What are the key properties of 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one?
3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one has a molecular weight of 270.37 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[(1R,2S)-5-methylidene-2-prop-1-en-2-ylcyclohexyl]prop-2-enoyl]cyclopent-2-en-1-one is sourced from PubChem (CID 170070100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).