(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane

C14H22O2 — CID 10727751

IUPAC(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CC#CCCCC
InChIInChI=1S/C14H22O2/c1-5-7-8-9-10-11-13-12(6-2)15-14(3,4)16-13/h6,12-13H,2,5,7-8,11H2,1,3-4H3/t12-,13-/m0/s1
InChIKeyRWJUXGXTSSQWPO-STQMWFEESA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds4

About (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 10727751) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane
PubChem CID10727751
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CC#CCCCC
InChIInChI=1S/C14H22O2/c1-5-7-8-9-10-11-13-12(6-2)15-14(3,4)16-13/h6,12-13H,2,5,7-8,11H2,1,3-4H3/t12-,13-/m0/s1
InChIKeyRWJUXGXTSSQWPO-STQMWFEESA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
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'}

Analyze (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Oct-3-yn-1-yl)-2-(prop-1-en-2-yl)-1,3-dioxolane
CID 24975372
1,3-Dioxolane, 2,2-dimethyl-4,5-divinyl-
CID 538638
(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 139249347
2-But-3-enyl-2,4,5-trimethyl-1,3-dioxolane
CID 246119
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl-trimethylsilane
CID 10586049
(4S,5R)-2,2-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-1,3-dioxolane
CID 11095259
(4S,5S)-2,2-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-1,3-dioxolane
CID 11830070
Dzqloicngbbukn-uhfffaoysa-
CID 15811828
4-Ethenyl-5-ethyl-2,2-dimethyl-1,3-dioxolane
CID 13497315
4-Ethenyl-2-ethyl-2-methyl-1,3-dioxolane
CID 14984917
4-Ethenyl-2-methyl-2-propyl-1,3-dioxolane
CID 19388272
4-Ethenyl-2,2-dipropyl-1,3-dioxolane
CID 19388279

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane (CID 10727751) is (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane is C=C[C@@H]1OC(C)(C)O[C@H]1CC#CCCCC.
What is the InChIKey of (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is RWJUXGXTSSQWPO-STQMWFEESA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-8-9-10-11-13-12(6-2)15-14(3,4)16-13/h6,12-13H,2,5,7-8,11H2,1,3-4H3/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 222.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10727751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).