8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

C19H26O4 — CID 12595564

IUPAC8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H26O4/c1-17(2,3)14-4-6-15(7-5-14)18(16(20)21)8-10-19(11-9-18)22-12-13-23-19/h4-7H,8-13H2,1-3H3,(H,20,21)
InChIKeyAKLQFPLDXHCLDB-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.62
Rot. Bonds2

About 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (PubChem CID 12595564) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
PubChem CID12595564
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H26O4/c1-17(2,3)14-4-6-15(7-5-14)18(16(20)21)8-10-19(11-9-18)22-12-13-23-19/h4-7H,8-13H2,1-3H3,(H,20,21)
InChIKeyAKLQFPLDXHCLDB-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906263
8-(4-tert-butylphenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 12595636
8-(4-tert-butylphenyl)-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 12595610
8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 12595559
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117112292
1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117114286
3-(4-tert-butylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028387
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-2-phenylpropan-1-one
CID 35371146
bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone
CID 174867448
1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 105424422
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 90510436

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (CID 12595564) is 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)c1ccc(C2(C(=O)O)CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is AKLQFPLDXHCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-17(2,3)14-4-6-15(7-5-14)18(16(20)21)8-10-19(11-9-18)22-12-13-23-19/h4-7H,8-13H2,1-3H3,(H,20,21).
What are the key properties of 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 318.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 12595564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).