4-hex-3-ynyl-3-methylphenol

C13H16O — CID 83923359

IUPAC4-hex-3-ynyl-3-methylphenol
SMILESCCC#CCCc1ccc(O)cc1C
InChIInChI=1S/C13H16O/c1-3-4-5-6-7-12-8-9-13(14)10-11(12)2/h8-10,14H,3,6-7H2,1-2H3
InChIKeyVDMPGMQCQIANTA-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.05
Rot. Bonds2

About 4-hex-3-ynyl-3-methylphenol

4-hex-3-ynyl-3-methylphenol (PubChem CID 83923359) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-hex-3-ynyl-3-methylphenol.

Molecular Properties

Compound Name4-hex-3-ynyl-3-methylphenol
PubChem CID83923359
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name4-hex-3-ynyl-3-methylphenol
SMILESCCC#CCCc1ccc(O)cc1C
InChIInChI=1S/C13H16O/c1-3-4-5-6-7-12-8-9-13(14)10-11(12)2/h8-10,14H,3,6-7H2,1-2H3
InChIKeyVDMPGMQCQIANTA-UHFFFAOYSA-N
XLogP3.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-3-methylphenol
CID 154476317
3-methyl-4-octylphenol
CID 67863636
4-(3-hydroxypropyl)-3-methylphenol
CID 117276402
2-bromo-1-hex-3-ynyl-4-methylbenzene
CID 83924484
1,4-diethyl-2-hex-3-ynylbenzene
CID 83920971
4-(ethylsulfonylmethyl)-3-methylphenol
CID 117219414
3-methyl-4-(14-methylsulfanyltetradecyl)phenol
CID 159002839
4-(2-ethoxyprop-2-enyl)-3-methylphenol
CID 141087727
2-hex-3-ynylterephthalic acid
CID 22140234
3-methyl-4-(thiomorpholin-4-ylmethyl)phenol
CID 102413920
4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene
CID 134977382
4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid
CID 22140263

Frequently Asked Questions

What is the IUPAC name of 4-hex-3-ynyl-3-methylphenol?
The IUPAC name of 4-hex-3-ynyl-3-methylphenol (CID 83923359) is 4-hex-3-ynyl-3-methylphenol.
What is the SMILES notation for 4-hex-3-ynyl-3-methylphenol?
The canonical SMILES for 4-hex-3-ynyl-3-methylphenol is CCC#CCCc1ccc(O)cc1C.
What is the InChIKey of 4-hex-3-ynyl-3-methylphenol?
The InChIKey is VDMPGMQCQIANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-4-5-6-7-12-8-9-13(14)10-11(12)2/h8-10,14H,3,6-7H2,1-2H3.
What are the key properties of 4-hex-3-ynyl-3-methylphenol?
4-hex-3-ynyl-3-methylphenol has a molecular weight of 188.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-3-ynyl-3-methylphenol is sourced from PubChem (CID 83923359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).