(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate

C13H20O3 — CID 141235288

IUPAC(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate
SMILESCC1=C(O)C(C)(C)C(OC(=O)C(C)C)C=C1
InChIInChI=1S/C13H20O3/c1-8(2)12(15)16-10-7-6-9(3)11(14)13(10,4)5/h6-8,10,14H,1-5H3
InChIKeyOAYVDIVVUNSERK-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.98
Rot. Bonds2

About (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate

(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate (PubChem CID 141235288) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate
PubChem CID141235288
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate
SMILESCC1=C(O)C(C)(C)C(OC(=O)C(C)C)C=C1
InChIInChI=1S/C13H20O3/c1-8(2)12(15)16-10-7-6-9(3)11(14)13(10,4)5/h6-8,10,14H,1-5H3
InChIKeyOAYVDIVVUNSERK-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Marinopyrone B
CID 132535200
Preaspernidgulene A1
CID 146682297
Preaspernidgulene A2
CID 146682298
(-)-4-deoxy-8R-hydroxyphomapyrone C
CID 156581296
(-)-4-deoxy-8S-hydroxyphomapyrone C
CID 156581297
(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one
CID 134895370
Diaporpyrane A
CID 170990483
Diaporpyrane B
CID 170990484
Ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 54693139
2-But-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
CID 67697288
3-(6-Tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid
CID 67792312
6-Methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 68795389

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate?
The IUPAC name of (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate (CID 141235288) is (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate.
What is the SMILES notation for (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate?
The canonical SMILES for (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate is CC1=C(O)C(C)(C)C(OC(=O)C(C)C)C=C1.
What is the InChIKey of (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate?
The InChIKey is OAYVDIVVUNSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)12(15)16-10-7-6-9(3)11(14)13(10,4)5/h6-8,10,14H,1-5H3.
What are the key properties of (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate?
(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate has a molecular weight of 224.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate is sourced from PubChem (CID 141235288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).