(4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one

C17H32O2 — CID 59566099

IUPAC(4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one
SMILESC=CC[C@H](C)C[C@H](C)CCOCC[C@@H](C)CC(C)=O
InChIInChI=1S/C17H32O2/c1-6-7-14(2)12-15(3)8-10-19-11-9-16(4)13-17(5)18/h6,14-16H,1,7-13H2,2-5H3/t14-,15+,16+/m0/s1
InChIKeyZPCNSRZXZBALTP-ARFHVFGLSA-N
MW268.44 g/mol
LogP4.64
Rot. Bonds12

About (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one

(4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one (PubChem CID 59566099) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one.

Molecular Properties

Compound Name(4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one
PubChem CID59566099
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one
SMILESC=CC[C@H](C)C[C@H](C)CCOCC[C@@H](C)CC(C)=O
InChIInChI=1S/C17H32O2/c1-6-7-14(2)12-15(3)8-10-19-11-9-16(4)13-17(5)18/h6,14-16H,1,7-13H2,2-5H3/t14-,15+,16+/m0/s1
InChIKeyZPCNSRZXZBALTP-ARFHVFGLSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3-Methoxypropyl)hept-6-en-2-one
CID 58003235
(3-Ethenyl-6-oxoheptyl) 6-methoxyhexanoate
CID 58749978
(6-Oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate
CID 58749980
4-(2-Methoxyethyl)hept-6-en-2-one
CID 58749987
4-Acetyloct-7-enyl 5-methoxypentanoate
CID 58838638
3-(3-Methoxypropyl)hex-5-en-2-one
CID 59857922
2-Methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one
CID 89105354
2,2-Dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]oct-7-en-3-one
CID 89105367
Heptyl 4-ethenyl-5-ethyl-6-oxooctanoate
CID 123766535
10-Methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one
CID 134254425
7-[3-Methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one
CID 134301819
7-(Methoxymethyl)henicos-1-ene-5,10-dione
CID 139549646

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one?
The IUPAC name of (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one (CID 59566099) is (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one.
What is the SMILES notation for (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one?
The canonical SMILES for (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one is C=CC[C@H](C)C[C@H](C)CCOCC[C@@H](C)CC(C)=O.
What is the InChIKey of (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one?
The InChIKey is ZPCNSRZXZBALTP-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H32O2/c1-6-7-14(2)12-15(3)8-10-19-11-9-16(4)13-17(5)18/h6,14-16H,1,7-13H2,2-5H3/t14-,15+,16+/m0/s1.
What are the key properties of (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one?
(4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one has a molecular weight of 268.44 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(3S,5S)-3,5-dimethyloct-7-enoxy]-4-methylhexan-2-one is sourced from PubChem (CID 59566099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).