5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid

C18H26O4 — CID 82263813

IUPAC5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
SMILESCC(C)Oc1ccc(C(=O)CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C18H26O4/c1-12(2)22-16-10-9-13(11-14(16)18(3,4)5)15(19)7-6-8-17(20)21/h9-12H,6-8H2,1-5H3,(H,20,21)
InChIKeyUMMVKTXUWBFUAD-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.21
Rot. Bonds7

About 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid

5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid (PubChem CID 82263813) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
PubChem CID82263813
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
SMILESCC(C)Oc1ccc(C(=O)CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C18H26O4/c1-12(2)22-16-10-9-13(11-14(16)18(3,4)5)15(19)7-6-8-17(20)21/h9-12H,6-8H2,1-5H3,(H,20,21)
InChIKeyUMMVKTXUWBFUAD-UHFFFAOYSA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
5-(5-fluoro-2-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82268290
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
5-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82266113
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid (CID 82263813) is 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid is CC(C)Oc1ccc(C(=O)CCCC(=O)O)cc1C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The InChIKey is UMMVKTXUWBFUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)22-16-10-9-13(11-14(16)18(3,4)5)15(19)7-6-8-17(20)21/h9-12H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82263813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).