2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one

C14H22O2 — CID 101184082

IUPAC2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
SMILESCC(C)=CCC[C@H](C)CC1CC(=O)C=CO1
InChIInChI=1S/C14H22O2/c1-11(2)5-4-6-12(3)9-14-10-13(15)7-8-16-14/h5,7-8,12,14H,4,6,9-10H2,1-3H3/t12-,14?/m0/s1
InChIKeyKDSPYOSKXOBFPM-NBFOIZRFSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

About 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one

2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one (PubChem CID 101184082) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
PubChem CID101184082
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
SMILESCC(C)=CCC[C@H](C)CC1CC(=O)C=CO1
InChIInChI=1S/C14H22O2/c1-11(2)5-4-6-12(3)9-14-10-13(15)7-8-16-14/h5,7-8,12,14H,4,6,9-10H2,1-3H3/t12-,14?/m0/s1
InChIKeyKDSPYOSKXOBFPM-NBFOIZRFSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
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

6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one
CID 163905955
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 98172867
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
2-(3,7-dimethyloct-6-enoxy)pyrimidine
CID 139618937
(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360094
7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 51360106
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
methyl 4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]butanoate
CID 11550178
(6R)-8,8-bis[(3R)-3,7-dimethyloct-6-enoxy]-2,6-dimethyloct-2-ene
CID 87863892
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
CID 91731951

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one?
The IUPAC name of 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one (CID 101184082) is 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one?
The canonical SMILES for 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one is CC(C)=CCC[C@H](C)CC1CC(=O)C=CO1.
What is the InChIKey of 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one?
The InChIKey is KDSPYOSKXOBFPM-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)5-4-6-12(3)9-14-10-13(15)7-8-16-14/h5,7-8,12,14H,4,6,9-10H2,1-3H3/t12-,14?/m0/s1.
What are the key properties of 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one?
2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 101184082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).