3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol

C24H28O2 — CID 54256982

IUPAC3-[4-(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#Cc3ccc(CO)cc3)ccc21
InChIInChI=1S/C24H28O2/c1-23(2)13-14-24(3,4)21-15-19(10-11-20(21)23)22(26)12-9-17-5-7-18(16-25)8-6-17/h5-8,10-11,15,22,25-26H,13-14,16H2,1-4H3
InChIKeyRATMBACCJIXCNR-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.61
Rot. Bonds2

About 3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol

3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol (PubChem CID 54256982) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
PubChem CID54256982
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name3-[4-(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#Cc3ccc(CO)cc3)ccc21
InChIInChI=1S/C24H28O2/c1-23(2)13-14-24(3,4)21-15-19(10-11-20(21)23)22(26)12-9-17-5-7-18(16-25)8-6-17/h5-8,10-11,15,22,25-26H,13-14,16H2,1-4H3
InChIKeyRATMBACCJIXCNR-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol (CID 54256982) is 3-[4-(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-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(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#Cc3ccc(CO)cc3)ccc21.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The InChIKey is RATMBACCJIXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-23(2)13-14-24(3,4)21-15-19(10-11-20(21)23)22(26)12-9-17-5-7-18(16-25)8-6-17/h5-8,10-11,15,22,25-26H,13-14,16H2,1-4H3.
What are the key properties of 3-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
3-[4-(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-[4-(hydroxymethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol is sourced from PubChem (CID 54256982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).