1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione

C15H24O3 — CID 89357390

IUPAC1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione
SMILESC=C(C)C(=O)CC(C)CC(=O)C1C[C@@H]1COCC
InChIInChI=1S/C15H24O3/c1-5-18-9-12-8-13(12)15(17)7-11(4)6-14(16)10(2)3/h11-13H,2,5-9H2,1,3-4H3/t11?,12-,13?/m1/s1
InChIKeyWJLNYDOBULTPKT-OTTFEQOBSA-N
MW252.35 g/mol
LogP2.79
Rot. Bonds9

About 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione

1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione (PubChem CID 89357390) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione.

Molecular Properties

Compound Name1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione
PubChem CID89357390
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione
SMILESC=C(C)C(=O)CC(C)CC(=O)C1C[C@@H]1COCC
InChIInChI=1S/C15H24O3/c1-5-18-9-12-8-13(12)15(17)7-11(4)6-14(16)10(2)3/h11-13H,2,5-9H2,1,3-4H3/t11?,12-,13?/m1/s1
InChIKeyWJLNYDOBULTPKT-OTTFEQOBSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.79
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-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione?
The IUPAC name of 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione (CID 89357390) is 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione.
What is the SMILES notation for 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione?
The canonical SMILES for 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione is C=C(C)C(=O)CC(C)CC(=O)C1C[C@@H]1COCC.
What is the InChIKey of 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione?
The InChIKey is WJLNYDOBULTPKT-OTTFEQOBSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-18-9-12-8-13(12)15(17)7-11(4)6-14(16)10(2)3/h11-13H,2,5-9H2,1,3-4H3/t11?,12-,13?/m1/s1.
What are the key properties of 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione?
1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione has a molecular weight of 252.35 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione is sourced from PubChem (CID 89357390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).