1-cycloheptylbut-3-en-2-ol

C11H20O — CID 19868248

IUPAC1-cycloheptylbut-3-en-2-ol
SMILESC=CC(O)CC1CCCCCC1
InChIInChI=1S/C11H20O/c1-2-11(12)9-10-7-5-3-4-6-8-10/h2,10-12H,1,3-9H2
InChIKeyWLLSEDJDTFXINP-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.89
Rot. Bonds3

About 1-cycloheptylbut-3-en-2-ol

1-cycloheptylbut-3-en-2-ol (PubChem CID 19868248) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-cycloheptylbut-3-en-2-ol.

Molecular Properties

Compound Name1-cycloheptylbut-3-en-2-ol
PubChem CID19868248
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name1-cycloheptylbut-3-en-2-ol
SMILESC=CC(O)CC1CCCCCC1
InChIInChI=1S/C11H20O/c1-2-11(12)9-10-7-5-3-4-6-8-10/h2,10-12H,1,3-9H2
InChIKeyWLLSEDJDTFXINP-UHFFFAOYSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cycloheptylbut-3-en-2-ol?
The IUPAC name of 1-cycloheptylbut-3-en-2-ol (CID 19868248) is 1-cycloheptylbut-3-en-2-ol.
What is the SMILES notation for 1-cycloheptylbut-3-en-2-ol?
The canonical SMILES for 1-cycloheptylbut-3-en-2-ol is C=CC(O)CC1CCCCCC1.
What is the InChIKey of 1-cycloheptylbut-3-en-2-ol?
The InChIKey is WLLSEDJDTFXINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-11(12)9-10-7-5-3-4-6-8-10/h2,10-12H,1,3-9H2.
What are the key properties of 1-cycloheptylbut-3-en-2-ol?
1-cycloheptylbut-3-en-2-ol has a molecular weight of 168.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptylbut-3-en-2-ol is sourced from PubChem (CID 19868248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).