4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C14H23NO — CID 609846

IUPAC4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESC#CC1(O)CC(C)N(C)C2CC(C)CCC21
InChIInChI=1S/C14H23NO/c1-5-14(16)9-11(3)15(4)13-8-10(2)6-7-12(13)14/h1,10-13,16H,6-9H2,2-4H3
InChIKeyBPXMTLHMXSLQDV-UHFFFAOYSA-N
MW221.34 g/mol
LogP1.88
Rot. Bonds

About 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 609846) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID609846
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESC#CC1(O)CC(C)N(C)C2CC(C)CCC21
InChIInChI=1S/C14H23NO/c1-5-14(16)9-11(3)15(4)13-8-10(2)6-7-12(13)14/h1,10-13,16H,6-9H2,2-4H3
InChIKeyBPXMTLHMXSLQDV-UHFFFAOYSA-N
XLogP1.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 609846) is 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is C#CC1(O)CC(C)N(C)C2CC(C)CCC21.
What is the InChIKey of 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is BPXMTLHMXSLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-5-14(16)9-11(3)15(4)13-8-10(2)6-7-12(13)14/h1,10-13,16H,6-9H2,2-4H3.
What are the key properties of 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 221.34 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 609846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).