3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol

C24H28O2 — CID 22361514

IUPAC3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(C(O)C#Cc3ccccc3CO)ccc21
InChIInChI=1S/C24H28O2/c1-23(2)13-14-24(3,4)21-15-18(9-11-20(21)23)22(26)12-10-17-7-5-6-8-19(17)16-25/h5-9,11,15,22,25-26H,13-14,16H2,1-4H3
InChIKeyPVFWBPBHPXVBCP-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.61
Rot. Bonds2

About 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol

3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol (PubChem CID 22361514) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
PubChem CID22361514
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(C(O)C#Cc3ccccc3CO)ccc21
InChIInChI=1S/C24H28O2/c1-23(2)13-14-24(3,4)21-15-18(9-11-20(21)23)22(26)12-10-17-7-5-6-8-19(17)16-25/h5-9,11,15,22,25-26H,13-14,16H2,1-4H3
InChIKeyPVFWBPBHPXVBCP-UHFFFAOYSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.61
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

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CID 15586718
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CID 73848
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Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
12-Methylbenz(a)anthracene-7-methanol
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Bay 27-9955
CID 5311277
7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
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CID 119118
2-Pyrenemethanol
CID 146932
3-(5'-{2-[3,4-Bis(Hydroxymethyl)phenyl]ethyl}-2'-Methyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 9847095
alpha-Phenyl[1,1'-biphenyl]-4-methanol
CID 95512

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol (CID 22361514) is 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol is CC1(C)CCC(C)(C)c2cc(C(O)C#Cc3ccccc3CO)ccc21.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The InChIKey is PVFWBPBHPXVBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-23(2)13-14-24(3,4)21-15-18(9-11-20(21)23)22(26)12-10-17-7-5-6-8-19(17)16-25/h5-9,11,15,22,25-26H,13-14,16H2,1-4H3.
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol has a molecular weight of 348.49 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol is sourced from PubChem (CID 22361514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).