[2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol

C13H22O3 — CID 6437578

IUPAC[2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol
SMILESCC(C)=CCC/C(C)=C/C1OCC(CO)O1
InChIInChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+
InChIKeyPARQKBHRABMRKU-YRNVUSSQSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds5

About [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol

[2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 6437578) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol
PubChem CID6437578
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol
SMILESCC(C)=CCC/C(C)=C/C1OCC(CO)O1
InChIInChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+
InChIKeyPARQKBHRABMRKU-YRNVUSSQSA-N
XLogP2.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol (CID 6437578) is [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol is CC(C)=CCC/C(C)=C/C1OCC(CO)O1.
What is the InChIKey of [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is PARQKBHRABMRKU-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+.
What are the key properties of [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol?
[2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 226.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 6437578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).