1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one

C11H18O2 — CID 114473742

IUPAC1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)C(OC)C1CC1
InChIInChI=1S/C11H18O2/c1-8(2)4-7-10(12)11(13-3)9-5-6-9/h9,11H,1,4-7H2,2-3H3
InChIKeyMQOUIIAGYWMKCU-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds6

About 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one

1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one (PubChem CID 114473742) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one
PubChem CID114473742
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)C(OC)C1CC1
InChIInChI=1S/C11H18O2/c1-8(2)4-7-10(12)11(13-3)9-5-6-9/h9,11H,1,4-7H2,2-3H3
InChIKeyMQOUIIAGYWMKCU-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one?
The IUPAC name of 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one (CID 114473742) is 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one?
The canonical SMILES for 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one is C=C(C)CCC(=O)C(OC)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one?
The InChIKey is MQOUIIAGYWMKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)4-7-10(12)11(13-3)9-5-6-9/h9,11H,1,4-7H2,2-3H3.
What are the key properties of 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one?
1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methoxy-5-methylhex-5-en-2-one is sourced from PubChem (CID 114473742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).