(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane

C12H22O2 — CID 11435563

IUPAC(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C12H22O2/c1-5-6-7-8-11-10(2)9-13-12(3,4)14-11/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m0/s1
InChIKeyPDSKSUMDUAHCSY-WDEREUQCSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds4

About (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane

(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane (PubChem CID 11435563) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane
PubChem CID11435563
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C12H22O2/c1-5-6-7-8-11-10(2)9-13-12(3,4)14-11/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m0/s1
InChIKeyPDSKSUMDUAHCSY-WDEREUQCSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
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,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane?
The IUPAC name of (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane (CID 11435563) is (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane?
The canonical SMILES for (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane is C=CCCC[C@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane?
The InChIKey is PDSKSUMDUAHCSY-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-8-11-10(2)9-13-12(3,4)14-11/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m0/s1.
What are the key properties of (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane?
(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 11435563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).