[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate

C22H28O3 — CID 121387882

IUPAC[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C2(O)CCCCC2)c2ccccc12
InChIInChI=1S/C22H28O3/c1-4-21(2,3)20(23)25-19-13-12-18(16-10-6-7-11-17(16)19)22(24)14-8-5-9-15-22/h6-7,10-13,24H,4-5,8-9,14-15H2,1-3H3
InChIKeyDGYCDEKFAMAOOR-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.33
Rot. Bonds4

About [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate

[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 121387882) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID121387882
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C2(O)CCCCC2)c2ccccc12
InChIInChI=1S/C22H28O3/c1-4-21(2,3)20(23)25-19-13-12-18(16-10-6-7-11-17(16)19)22(24)14-8-5-9-15-22/h6-7,10-13,24H,4-5,8-9,14-15H2,1-3H3
InChIKeyDGYCDEKFAMAOOR-UHFFFAOYSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
CID 25229098
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
1-(2-ethoxyphenyl)cycloheptan-1-ol
CID 55120332
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
CID 54509493
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate
CID 158346273
3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123592946
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
CID 156625608

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate (CID 121387882) is [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C2(O)CCCCC2)c2ccccc12.
What is the InChIKey of [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is DGYCDEKFAMAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-21(2,3)20(23)25-19-13-12-18(16-10-6-7-11-17(16)19)22(24)14-8-5-9-15-22/h6-7,10-13,24H,4-5,8-9,14-15H2,1-3H3.
What are the key properties of [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate?
[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 340.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 121387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).