[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate

C22H30O3 — CID 89379419

IUPAC[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(CC)Oc1ccc(OC(=O)C(C)(C)CC)c2ccccc12
InChIInChI=1S/C22H30O3/c1-7-21(4,5)20(23)24-18-14-15-19(25-22(6,8-2)9-3)17-13-11-10-12-16(17)18/h10-15H,7-9H2,1-6H3
InChIKeyGBWKOPXNFDFVRW-UHFFFAOYSA-N
MW342.48 g/mol
LogP6.14
Rot. Bonds7

About [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate

[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 89379419) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID89379419
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(CC)Oc1ccc(OC(=O)C(C)(C)CC)c2ccccc12
InChIInChI=1S/C22H30O3/c1-7-21(4,5)20(23)24-18-14-15-19(25-22(6,8-2)9-3)17-13-11-10-12-16(17)18/h10-15H,7-9H2,1-6H3
InChIKeyGBWKOPXNFDFVRW-UHFFFAOYSA-N
XLogP6.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 121387882
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
(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
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 118679871
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
CID 25229098
propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate
CID 89075645

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate (CID 89379419) is [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(CC)Oc1ccc(OC(=O)C(C)(C)CC)c2ccccc12.
What is the InChIKey of [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is GBWKOPXNFDFVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-7-21(4,5)20(23)24-18-14-15-19(25-22(6,8-2)9-3)17-13-11-10-12-16(17)18/h10-15H,7-9H2,1-6H3.
What are the key properties of [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate?
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 342.48 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89379419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).