(4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane

C14H26O2 — CID 54576110

IUPAC(4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@@H](CCCCC)OC(C)(C)O1
InChIInChI=1S/C14H26O2/c1-5-7-8-10-13-11-12(9-6-2)15-14(3,4)16-13/h6,12-13H,2,5,7-11H2,1,3-4H3/t12-,13+/m0/s1
InChIKeyTYLRLUVYOVKMOO-QWHCGFSZSA-N
MW226.36 g/mol
LogP4.05
Rot. Bonds6

About (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane

(4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 54576110) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane
PubChem CID54576110
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@@H](CCCCC)OC(C)(C)O1
InChIInChI=1S/C14H26O2/c1-5-7-8-10-13-11-12(9-6-2)15-14(3,4)16-13/h6,12-13H,2,5,7-11H2,1,3-4H3/t12-,13+/m0/s1
InChIKeyTYLRLUVYOVKMOO-QWHCGFSZSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane (CID 54576110) is (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane is C=CC[C@H]1C[C@@H](CCCCC)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is TYLRLUVYOVKMOO-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-8-10-13-11-12(9-6-2)15-14(3,4)16-13/h6,12-13H,2,5,7-11H2,1,3-4H3/t12-,13+/m0/s1.
What are the key properties of (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane?
(4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-2,2-dimethyl-4-pentyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 54576110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).