(4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone

C21H26O2 — CID 44531313

IUPAC(4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone
SMILESCC(C)(C)C1CCC(C(=O)c2ccc3ccccc3c2O)CC1
InChIInChI=1S/C21H26O2/c1-21(2,3)16-11-8-15(9-12-16)19(22)18-13-10-14-6-4-5-7-17(14)20(18)23/h4-7,10,13,15-16,23H,8-9,11-12H2,1-3H3
InChIKeyXURAHDCXQJPFBH-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.58
Rot. Bonds2

About (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone

(4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone (PubChem CID 44531313) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone
PubChem CID44531313
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone
SMILESCC(C)(C)C1CCC(C(=O)c2ccc3ccccc3c2O)CC1
InChIInChI=1S/C21H26O2/c1-21(2,3)16-11-8-15(9-12-16)19(22)18-13-10-14-6-4-5-7-17(14)20(18)23/h4-7,10,13,15-16,23H,8-9,11-12H2,1-3H3
InChIKeyXURAHDCXQJPFBH-UHFFFAOYSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone?
The IUPAC name of (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone (CID 44531313) is (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone.
What is the SMILES notation for (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone?
The canonical SMILES for (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone is CC(C)(C)C1CCC(C(=O)c2ccc3ccccc3c2O)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone?
The InChIKey is XURAHDCXQJPFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-21(2,3)16-11-8-15(9-12-16)19(22)18-13-10-14-6-4-5-7-17(14)20(18)23/h4-7,10,13,15-16,23H,8-9,11-12H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone?
(4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone has a molecular weight of 310.44 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-(1-hydroxynaphthalen-2-yl)methanone is sourced from PubChem (CID 44531313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).