1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C9H8O — CID 25117715

IUPAC1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESC#C[13c]1[13cH][13cH][13cH][13c](OC)[13cH]1
InChIInChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyZASXCTCNZKFDTP-VFESMUGCSA-N
MW138.12 g/mol
LogP1.68
Rot. Bonds1

About 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 25117715) has the molecular formula C9H8O and a molecular weight of 138.12 g/mol. Its IUPAC name is 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID25117715
Molecular FormulaC9H8O
Molecular Weight138.12 g/mol
Exact Mass138.08
IUPAC Name1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESC#C[13c]1[13cH][13cH][13cH][13c](OC)[13cH]1
InChIInChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyZASXCTCNZKFDTP-VFESMUGCSA-N
XLogP1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-3-ethynylbenzene
CID 53434126
azane;1,3-dimethoxybenzene
CID 70210283
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
CID 172849383
CID 172849383
2-(3-ethynylphenoxy)-2-methoxyacetaldehyde
CID 87249502
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
(3-ethynylphenyl) carbonofluoridate
CID 145368257
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
carbanide;1,3-dimethoxybenzene;rubidium(1+)
CID 160752391
2-(3-ethynylanilino)-4-methoxybenzonitrile
CID 81299122
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 25117715) is 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is C#C[13c]1[13cH][13cH][13cH][13c](OC)[13cH]1.
What is the InChIKey of 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is ZASXCTCNZKFDTP-VFESMUGCSA-N. The full InChI is InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3/i4+1,5+1,6+1,7+1,8+1,9+1.
What are the key properties of 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 138.12 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 25117715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).