(4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane

C14H26O2 — CID 11746336

IUPAC(4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC/C=C(\CC)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H26O2/c1-7-11(8-2)13(3,4)12-9-10-15-14(5,6)16-12/h7,12H,8-10H2,1-6H3/b11-7+/t12-/m0/s1
InChIKeyBBSGCIQJDXIUJS-VNKGSWCUSA-N
MW226.36 g/mol
LogP3.91
Rot. Bonds3

About (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane

(4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane (PubChem CID 11746336) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
PubChem CID11746336
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC/C=C(\CC)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H26O2/c1-7-11(8-2)13(3,4)12-9-10-15-14(5,6)16-12/h7,12H,8-10H2,1-6H3/b11-7+/t12-/m0/s1
InChIKeyBBSGCIQJDXIUJS-VNKGSWCUSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

2-(2,6-Dimethyl-5-heptenyl)-4-methyl-1,3-dioxane
CID 228644
3-Isopropyl-9-methyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 764102
1,3-Dioxane, 2-(3,7-dimethyl-6-octen-1-yl)-4,4,6-trimethyl-
CID 109477
(4aR,8aR)-2,2,4,4,7-pentamethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxine
CID 13005945
3,3-Dimethyl-2,4-dioxaspiro[5.5]undec-9-ene
CID 20307661
(11R)-3,3,10,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-ene
CID 14216775
(4R,6R)-4,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxane
CID 134992315
3-(1,1-Dimethoxyethoxy)-1,5,5-trimethylcyclohexene
CID 135039529
2,4-Dimethyl-2-(3,5,5-trimethyl-2-cyclohexen-1-yl)-1,3-dioxolane
CID 11970884
(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane
CID 10889618
9-Methyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 910051
3,9-Dimethyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 5244370

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane (CID 11746336) is (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane is C/C=C(\CC)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is BBSGCIQJDXIUJS-VNKGSWCUSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-11(8-2)13(3,4)12-9-10-15-14(5,6)16-12/h7,12H,8-10H2,1-6H3/b11-7+/t12-/m0/s1.
What are the key properties of (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
(4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-3-ethyl-2-methylpent-3-en-2-yl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 11746336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).