4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol

C11H20O3 — CID 86614113

IUPAC4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CC(OC)OC
InChIInChI=1S/C11H20O3/c1-5-7-11(12,8-6-2)9-10(13-3)14-4/h5-6,10,12H,1-2,7-9H2,3-4H3
InChIKeyQDCWXZFENVSTEI-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds8

About 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol

4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol (PubChem CID 86614113) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol
PubChem CID86614113
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CC(OC)OC
InChIInChI=1S/C11H20O3/c1-5-7-11(12,8-6-2)9-10(13-3)14-4/h5-6,10,12H,1-2,7-9H2,3-4H3
InChIKeyQDCWXZFENVSTEI-UHFFFAOYSA-N
XLogP1.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol?
The IUPAC name of 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol (CID 86614113) is 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CC(OC)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol?
The InChIKey is QDCWXZFENVSTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7-11(12,8-6-2)9-10(13-3)14-4/h5-6,10,12H,1-2,7-9H2,3-4H3.
What are the key properties of 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol?
4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol has a molecular weight of 200.28 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 86614113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).