1-(2-methylphenyl)oct-1-yn-3-ol

C15H20O — CID 146003640

IUPAC1-(2-methylphenyl)oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1ccccc1C
InChIInChI=1S/C15H20O/c1-3-4-5-10-15(16)12-11-14-9-7-6-8-13(14)2/h6-9,15-16H,3-5,10H2,1-2H3
InChIKeyMFJYMBCYHOCFBR-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-methylphenyl)oct-1-yn-3-ol

1-(2-methylphenyl)oct-1-yn-3-ol (PubChem CID 146003640) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)oct-1-yn-3-ol.

Molecular Properties

Compound Name1-(2-methylphenyl)oct-1-yn-3-ol
PubChem CID146003640
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name1-(2-methylphenyl)oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1ccccc1C
InChIInChI=1S/C15H20O/c1-3-4-5-10-15(16)12-11-14-9-7-6-8-13(14)2/h6-9,15-16H,3-5,10H2,1-2H3
InChIKeyMFJYMBCYHOCFBR-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)hept-1-yn-3-ol
CID 146003646
1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
CID 146003850
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
2,6-dimethylaniline;hexane-1,1-diol
CID 174640361
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
1-(3-ethenylideneoct-1-ynyl)-2-methylbenzene
CID 102323679
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
1-(2-methylphenyl)hept-1-yn-3-one
CID 102368811
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
1-phenylsulfanylnon-1-yn-3-ol
CID 10422146

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)oct-1-yn-3-ol?
The IUPAC name of 1-(2-methylphenyl)oct-1-yn-3-ol (CID 146003640) is 1-(2-methylphenyl)oct-1-yn-3-ol.
What is the SMILES notation for 1-(2-methylphenyl)oct-1-yn-3-ol?
The canonical SMILES for 1-(2-methylphenyl)oct-1-yn-3-ol is CCCCCC(O)C#Cc1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)oct-1-yn-3-ol?
The InChIKey is MFJYMBCYHOCFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-3-4-5-10-15(16)12-11-14-9-7-6-8-13(14)2/h6-9,15-16H,3-5,10H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)oct-1-yn-3-ol?
1-(2-methylphenyl)oct-1-yn-3-ol has a molecular weight of 216.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)oct-1-yn-3-ol is sourced from PubChem (CID 146003640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).