1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

C15H22O4 — CID 175361497

IUPAC1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(CC)OC(=O)C1C=CC(C)=CC1(C)C(=O)O
InChIInChI=1S/C15H22O4/c1-5-11(6-2)19-13(16)12-8-7-10(3)9-15(12,4)14(17)18/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)
InChIKeyIHBSMAVJDUNAHV-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.94
Rot. Bonds5

About 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175361497) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175361497
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(CC)OC(=O)C1C=CC(C)=CC1(C)C(=O)O
InChIInChI=1S/C15H22O4/c1-5-11(6-2)19-13(16)12-8-7-10(3)9-15(12,4)14(17)18/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)
InChIKeyIHBSMAVJDUNAHV-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70082463
1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22496637
1,2-dimethyl-2-pentan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 175025546
pentan-3-yl 4-acetylbenzoate
CID 90396441
6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 176910476
pentan-3-yl 4-nitrobenzoate
CID 91720901
2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid
CID 175023573
pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10777478
(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 175022944
tert-butyl pentan-3-yl carbonate
CID 88907075
pentan-3-yl 3-ethylpent-2-enoate
CID 86013962
6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 66602510

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (CID 175361497) is 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is CCC(CC)OC(=O)C1C=CC(C)=CC1(C)C(=O)O.
What is the InChIKey of 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IHBSMAVJDUNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-11(6-2)19-13(16)12-8-7-10(3)9-15(12,4)14(17)18/h7-9,11-12H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-pentan-3-yloxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175361497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).