(4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate

C22H32O2 — CID 143207582

IUPAC(4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC1=CCC2(C)C=CC=CC2=C1)C(C)(C)C
InChIInChI=1S/C22H32O2/c1-20(2,3)15-18(21(4,5)6)19(23)24-17-11-13-22(7)12-9-8-10-16(22)14-17/h8-12,14,18H,13,15H2,1-7H3
InChIKeyPYPCQZTWUSOXJH-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.97
Rot. Bonds3

About (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate

(4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 143207582) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID143207582
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC1=CCC2(C)C=CC=CC2=C1)C(C)(C)C
InChIInChI=1S/C22H32O2/c1-20(2,3)15-18(21(4,5)6)19(23)24-17-11-13-22(7)12-9-8-10-16(22)14-17/h8-12,14,18H,13,15H2,1-7H3
InChIKeyPYPCQZTWUSOXJH-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 45376874
Methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
CID 53348316
methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
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(7-Acetyloxy-10b,10c-dimethylpyren-2-yl) acetate
CID 134981954
(7-Acetyloxy-10b,10c-diethylpyren-2-yl) acetate
CID 134982931
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] propanoate
CID 16113765
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methylpropanoate
CID 16113863
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] butanoate
CID 16113864
Bis(3,5-ditert-butylcyclohexa-1,5-dien-1-yl) hexanedioate
CID 53697154
(7-Methyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl) 2-propylpentanoate
CID 57009633
2-Methylbutan-2-yl 3-(2,2,5-trimethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
CID 68384278

Frequently Asked Questions

What is the IUPAC name of (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate (CID 143207582) is (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OC1=CCC2(C)C=CC=CC2=C1)C(C)(C)C.
What is the InChIKey of (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is PYPCQZTWUSOXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-20(2,3)15-18(21(4,5)6)19(23)24-17-11-13-22(7)12-9-8-10-16(22)14-17/h8-12,14,18H,13,15H2,1-7H3.
What are the key properties of (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate?
(4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 328.50 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-methyl-4H-naphthalen-2-yl) 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 143207582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).