(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane

C13H20O2 — CID 101369071

IUPAC(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
SMILESCCCCC#C/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O2/c1-4-5-6-7-8-9-10-12-11-14-13(2,3)15-12/h9-10,12H,4-6,11H2,1-3H3/b10-9+/t12-/m0/s1
InChIKeyLOPLOWKKZJWKNZ-VMPCVLLUSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds3

About (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane

(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane (PubChem CID 101369071) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
PubChem CID101369071
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
SMILESCCCCC#C/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O2/c1-4-5-6-7-8-9-10-12-11-14-13(2,3)15-12/h9-10,12H,4-6,11H2,1-3H3/b10-9+/t12-/m0/s1
InChIKeyLOPLOWKKZJWKNZ-VMPCVLLUSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane with MolForge

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Related Compounds

(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
CID 21178118
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid
CID 77212160
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-en-1-ol
CID 131235695
(4S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-1,3-dioxolane
CID 89090378
(3Z)-2-methylundeca-1,3-dien-5-yne
CID 102067427
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane (CID 101369071) is (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane is CCCCC#C/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane?
The InChIKey is LOPLOWKKZJWKNZ-VMPCVLLUSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-6-7-8-9-10-12-11-14-13(2,3)15-12/h9-10,12H,4-6,11H2,1-3H3/b10-9+/t12-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane?
(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane has a molecular weight of 208.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane is sourced from PubChem (CID 101369071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).