2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C15H28O4 — CID 58750347

IUPAC2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C15H28O4/c1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h6,8,11-14,16H,7,9-10H2,1-5H3/b8-6-/t12?,13-,14+/m0/s1
InChIKeyZKTDCTQXGATIRF-WSLICBBUSA-N
MW272.38 g/mol
LogP2.51
Rot. Bonds7

About 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 58750347) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID58750347
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C15H28O4/c1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h6,8,11-14,16H,7,9-10H2,1-5H3/b8-6-/t12?,13-,14+/m0/s1
InChIKeyZKTDCTQXGATIRF-WSLICBBUSA-N
XLogP2.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 58750347) is 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO.
What is the InChIKey of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is ZKTDCTQXGATIRF-WSLICBBUSA-N. The full InChI is InChI=1S/C15H28O4/c1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h6,8,11-14,16H,7,9-10H2,1-5H3/b8-6-/t12?,13-,14+/m0/s1.
What are the key properties of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 272.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 58750347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).