[1-(3-methylbut-3-enyl)azepan-2-yl]methanol

C12H23NO — CID 114476581

IUPAC[1-(3-methylbut-3-enyl)azepan-2-yl]methanol
SMILESC=C(C)CCN1CCCCCC1CO
InChIInChI=1S/C12H23NO/c1-11(2)7-9-13-8-5-3-4-6-12(13)10-14/h12,14H,1,3-10H2,2H3
InChIKeyZWDQDNAZHLGDBE-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.19
Rot. Bonds4

About [1-(3-methylbut-3-enyl)azepan-2-yl]methanol

[1-(3-methylbut-3-enyl)azepan-2-yl]methanol (PubChem CID 114476581) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is [1-(3-methylbut-3-enyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-methylbut-3-enyl)azepan-2-yl]methanol
PubChem CID114476581
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name[1-(3-methylbut-3-enyl)azepan-2-yl]methanol
SMILESC=C(C)CCN1CCCCCC1CO
InChIInChI=1S/C12H23NO/c1-11(2)7-9-13-8-5-3-4-6-12(13)10-14/h12,14H,1,3-10H2,2H3
InChIKeyZWDQDNAZHLGDBE-UHFFFAOYSA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.19
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-(3-methylbut-3-enyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-methylbut-3-enyl)azepan-2-yl]methanol (CID 114476581) is [1-(3-methylbut-3-enyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-methylbut-3-enyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-methylbut-3-enyl)azepan-2-yl]methanol is C=C(C)CCN1CCCCCC1CO.
What is the InChIKey of [1-(3-methylbut-3-enyl)azepan-2-yl]methanol?
The InChIKey is ZWDQDNAZHLGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2)7-9-13-8-5-3-4-6-12(13)10-14/h12,14H,1,3-10H2,2H3.
What are the key properties of [1-(3-methylbut-3-enyl)azepan-2-yl]methanol?
[1-(3-methylbut-3-enyl)azepan-2-yl]methanol has a molecular weight of 197.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbut-3-enyl)azepan-2-yl]methanol is sourced from PubChem (CID 114476581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).