5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C36H40O4 — CID 158457062

IUPAC5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCC(C)c1cccc2c(O)cccc12.CCC(C)c1cccc2c(OC(=O)C3CC4CC3C3OC43)cccc12
InChIInChI=1S/C22H24O3.C14H16O/c1-3-12(2)14-6-4-8-16-15(14)7-5-9-19(16)24-22(23)18-11-13-10-17(18)21-20(13)25-21;1-3-10(2)11-6-4-8-13-12(11)7-5-9-14(13)15/h4-9,12-13,17-18,20-21H,3,10-11H2,1-2H3;4-10,15H,3H2,1-2H3
InChIKeyHERXSNRBHAWKJV-UHFFFAOYSA-N
MW536.71 g/mol
LogP8.74
Rot. Bonds6

About 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 158457062) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID158457062
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCC(C)c1cccc2c(O)cccc12.CCC(C)c1cccc2c(OC(=O)C3CC4CC3C3OC43)cccc12
InChIInChI=1S/C22H24O3.C14H16O/c1-3-12(2)14-6-4-8-16-15(14)7-5-9-19(16)24-22(23)18-11-13-10-17(18)21-20(13)25-21;1-3-10(2)11-6-4-8-13-12(11)7-5-9-14(13)15/h4-9,12-13,17-18,20-21H,3,10-11H2,1-2H3;4-10,15H,3H2,1-2H3
InChIKeyHERXSNRBHAWKJV-UHFFFAOYSA-N
XLogP8.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-butan-2-ylnaphthalen-1-yl) tert-butyl carbonate
CID 58078988
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
N-(2-butan-2-ylphenyl)-N'-(5-hydroxynaphthalen-1-yl)oxamide
CID 108509432
1-butan-2-yl-5-[1-[(4-methylcyclohexyl)methoxy]ethoxy]naphthalene
CID 58079062
2-butan-2-ylphenol;formaldehyde
CID 66765994
(5-hydroxynaphthalen-1-yl) furan-2-carboxylate
CID 7314053
(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
CID 126723618
5-but-2-en-2-yloxynaphthalen-1-ol
CID 151580467
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
CID 81037273
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722262

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 158457062) is 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is CCC(C)c1cccc2c(O)cccc12.CCC(C)c1cccc2c(OC(=O)C3CC4CC3C3OC43)cccc12.
What is the InChIKey of 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is HERXSNRBHAWKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3.C14H16O/c1-3-12(2)14-6-4-8-16-15(14)7-5-9-19(16)24-22(23)18-11-13-10-17(18)21-20(13)25-21;1-3-10(2)11-6-4-8-13-12(11)7-5-9-14(13)15/h4-9,12-13,17-18,20-21H,3,10-11H2,1-2H3;4-10,15H,3H2,1-2H3.
What are the key properties of 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 536.71 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylnaphthalen-1-ol;(5-butan-2-ylnaphthalen-1-yl) 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 158457062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).