1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one

C13H22O2 — CID 59143530

IUPAC1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CC1)C(=O)CC(C)C
InChIInChI=1S/C13H22O2/c1-4-7-15-13(9-11-5-6-11)12(14)8-10(2)3/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeySDBIHJOXHDRPGR-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds8

About 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one

1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one (PubChem CID 59143530) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one.

Molecular Properties

Compound Name1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one
PubChem CID59143530
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CC1)C(=O)CC(C)C
InChIInChI=1S/C13H22O2/c1-4-7-15-13(9-11-5-6-11)12(14)8-10(2)3/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeySDBIHJOXHDRPGR-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
CID 59143502
2,7,7-Trimethyl-5-prop-2-enoxyoctan-4-one
CID 59143505
2,2,7,7-Tetramethyl-5-prop-2-enoxyoctan-4-one
CID 59143559
2,2,6,6-Tetramethyl-3-prop-2-enoxyheptan-4-one
CID 59143570
1-Cyclopentyl-5-methyl-2-prop-2-enoxyhexan-3-one
CID 59143577
2,6-Dimethyl-3-prop-2-enoxyheptan-4-one
CID 59143580
2,7-Dimethyl-5-prop-2-enoxyoct-7-en-4-one
CID 59143594
1-Cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
CID 59143595
2,2,6-Trimethyl-3-prop-2-enoxyheptan-4-one
CID 59143602
1-Cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one
CID 59143617
5,5-Dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one
CID 59143631
5-Methyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one
CID 59143659

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one?
The IUPAC name of 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one (CID 59143530) is 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one.
What is the SMILES notation for 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one?
The canonical SMILES for 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one is C=CCOC(CC1CC1)C(=O)CC(C)C.
What is the InChIKey of 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one?
The InChIKey is SDBIHJOXHDRPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-7-15-13(9-11-5-6-11)12(14)8-10(2)3/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one?
1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-methyl-2-prop-2-enoxyhexan-3-one is sourced from PubChem (CID 59143530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).