2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid

C18H30O3 — CID 118624744

IUPAC2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
SMILESCCC(C)(C)C1C=CC=CC1(OCC(=O)O)C(C)(C)CC
InChIInChI=1S/C18H30O3/c1-7-16(3,4)14-11-9-10-12-18(14,17(5,6)8-2)21-13-15(19)20/h9-12,14H,7-8,13H2,1-6H3,(H,19,20)
InChIKeyULSNPSQDEPYQJT-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.44
Rot. Bonds7

About 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid

2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid (PubChem CID 118624744) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
PubChem CID118624744
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
SMILESCCC(C)(C)C1C=CC=CC1(OCC(=O)O)C(C)(C)CC
InChIInChI=1S/C18H30O3/c1-7-16(3,4)14-11-9-10-12-18(14,17(5,6)8-2)21-13-15(19)20/h9-12,14H,7-8,13H2,1-6H3,(H,19,20)
InChIKeyULSNPSQDEPYQJT-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid (CID 118624744) is 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid is CCC(C)(C)C1C=CC=CC1(OCC(=O)O)C(C)(C)CC.
What is the InChIKey of 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
The InChIKey is ULSNPSQDEPYQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-16(3,4)14-11-9-10-12-18(14,17(5,6)8-2)21-13-15(19)20/h9-12,14H,7-8,13H2,1-6H3,(H,19,20).
What are the key properties of 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid has a molecular weight of 294.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,6-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 118624744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).