(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane

C13H20O2 — CID 11117272

IUPAC(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane
SMILESC#CCC/C=C(/CC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O2/c1-5-7-8-9-11(6-2)12-10-14-13(3,4)15-12/h1,9,12H,6-8,10H2,2-4H3/b11-9-/t12-/m1/s1
InChIKeyKFVWHFAASPDAEU-UCQJPZFISA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds4

About (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane

(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane (PubChem CID 11117272) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane
PubChem CID11117272
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane
SMILESC#CCC/C=C(/CC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O2/c1-5-7-8-9-11(6-2)12-10-14-13(3,4)15-12/h1,9,12H,6-8,10H2,2-4H3/b11-9-/t12-/m1/s1
InChIKeyKFVWHFAASPDAEU-UCQJPZFISA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane (CID 11117272) is (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane is C#CCC/C=C(/CC)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane?
The InChIKey is KFVWHFAASPDAEU-UCQJPZFISA-N. The full InChI is InChI=1S/C13H20O2/c1-5-7-8-9-11(6-2)12-10-14-13(3,4)15-12/h1,9,12H,6-8,10H2,2-4H3/b11-9-/t12-/m1/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane?
(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane has a molecular weight of 208.30 g/mol, XLogP of 2.89, 4 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-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane is sourced from PubChem (CID 11117272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).