(2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane

C14H26O2 — CID 6560248

IUPAC(2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane
SMILESCC(C)=CCC[C@H](C)C[C@H]1OCC[C@H](C)O1
InChIInChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyIKWKPGJFLCMUKW-IHRRRGAJSA-N
MW226.36 g/mol
LogP3.91
Rot. Bonds5

About (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane

(2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane (PubChem CID 6560248) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane
PubChem CID6560248
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane
SMILESCC(C)=CCC[C@H](C)C[C@H]1OCC[C@H](C)O1
InChIInChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyIKWKPGJFLCMUKW-IHRRRGAJSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.91
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 (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane?
The IUPAC name of (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane (CID 6560248) is (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane.
What is the SMILES notation for (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane?
The canonical SMILES for (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane is CC(C)=CCC[C@H](C)C[C@H]1OCC[C@H](C)O1.
What is the InChIKey of (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane?
The InChIKey is IKWKPGJFLCMUKW-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane?
(2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(2S)-2,6-dimethylhept-5-enyl]-4-methyl-1,3-dioxane is sourced from PubChem (CID 6560248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).