4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol

C14H18O2 — CID 83920854

IUPAC4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
SMILESC#CCC(CCC)c1ccc(O)c(CO)c1
InChIInChI=1S/C14H18O2/c1-3-5-11(6-4-2)12-7-8-14(16)13(9-12)10-15/h1,7-9,11,15-16H,4-6,10H2,2H3
InChIKeyTYPHXQRWZPVNDF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds5

About 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol

4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol (PubChem CID 83920854) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
PubChem CID83920854
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
SMILESC#CCC(CCC)c1ccc(O)c(CO)c1
InChIInChI=1S/C14H18O2/c1-3-5-11(6-4-2)12-7-8-14(16)13(9-12)10-15/h1,7-9,11,15-16H,4-6,10H2,2H3
InChIKeyTYPHXQRWZPVNDF-UHFFFAOYSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-hept-1-yn-4-ylbenzene
CID 83928759
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol
CID 174807108
3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid
CID 83949673
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
4-(6-amino-5-hydroxyhexan-3-yl)-2-(hydroxymethyl)phenol
CID 83920884
2-(hydroxymethyl)-4-[5-(4-hydroxyphenyl)hexan-3-yl]phenol
CID 23391465
5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol
CID 66659268
2-ethyl-4-[1-(3-ethyl-4-hydroxyphenyl)butyl]phenol
CID 139671739
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
4-hept-1-yn-4-yl-3-methylphenol
CID 83923362
4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride
CID 90678858

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol?
The IUPAC name of 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol (CID 83920854) is 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol is C#CCC(CCC)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol?
The InChIKey is TYPHXQRWZPVNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-5-11(6-4-2)12-7-8-14(16)13(9-12)10-15/h1,7-9,11,15-16H,4-6,10H2,2H3.
What are the key properties of 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol?
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol has a molecular weight of 218.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol is sourced from PubChem (CID 83920854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).