1-(1-ethoxycycloheptyl)but-3-en-1-ol

C13H24O2 — CID 116756161

IUPAC1-(1-ethoxycycloheptyl)but-3-en-1-ol
SMILESC=CCC(O)C1(OCC)CCCCCC1
InChIInChI=1S/C13H24O2/c1-3-9-12(14)13(15-4-2)10-7-5-6-8-11-13/h3,12,14H,1,4-11H2,2H3
InChIKeyDZJZOCVVXSDPQD-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.05
Rot. Bonds5

About 1-(1-ethoxycycloheptyl)but-3-en-1-ol

1-(1-ethoxycycloheptyl)but-3-en-1-ol (PubChem CID 116756161) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-(1-ethoxycycloheptyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(1-ethoxycycloheptyl)but-3-en-1-ol
PubChem CID116756161
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-(1-ethoxycycloheptyl)but-3-en-1-ol
SMILESC=CCC(O)C1(OCC)CCCCCC1
InChIInChI=1S/C13H24O2/c1-3-9-12(14)13(15-4-2)10-7-5-6-8-11-13/h3,12,14H,1,4-11H2,2H3
InChIKeyDZJZOCVVXSDPQD-UHFFFAOYSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(1-ethoxycycloheptyl)but-3-en-1-ol?
The IUPAC name of 1-(1-ethoxycycloheptyl)but-3-en-1-ol (CID 116756161) is 1-(1-ethoxycycloheptyl)but-3-en-1-ol.
What is the SMILES notation for 1-(1-ethoxycycloheptyl)but-3-en-1-ol?
The canonical SMILES for 1-(1-ethoxycycloheptyl)but-3-en-1-ol is C=CCC(O)C1(OCC)CCCCCC1.
What is the InChIKey of 1-(1-ethoxycycloheptyl)but-3-en-1-ol?
The InChIKey is DZJZOCVVXSDPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-9-12(14)13(15-4-2)10-7-5-6-8-11-13/h3,12,14H,1,4-11H2,2H3.
What are the key properties of 1-(1-ethoxycycloheptyl)but-3-en-1-ol?
1-(1-ethoxycycloheptyl)but-3-en-1-ol has a molecular weight of 212.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycycloheptyl)but-3-en-1-ol is sourced from PubChem (CID 116756161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).