bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone

C23H34O3 — CID 66992167

IUPACbis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=C(C(C)C)C=CC(O)(C(=O)C2(O)C=CC(C(C)C)=C(C)C2C)C1C
InChIInChI=1S/C23H34O3/c1-13(2)19-9-11-22(25,17(7)15(19)5)21(24)23(26)12-10-20(14(3)4)16(6)18(23)8/h9-14,17-18,25-26H,1-8H3
InChIKeyLALVGZNJKANQKT-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.37
Rot. Bonds4

About bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone

bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 66992167) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID66992167
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namebis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=C(C(C)C)C=CC(O)(C(=O)C2(O)C=CC(C(C)C)=C(C)C2C)C1C
InChIInChI=1S/C23H34O3/c1-13(2)19-9-11-22(25,17(7)15(19)5)21(24)23(26)12-10-20(14(3)4)16(6)18(23)8/h9-14,17-18,25-26H,1-8H3
InChIKeyLALVGZNJKANQKT-UHFFFAOYSA-N
XLogP4.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone (CID 66992167) is bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone is CC1=C(C(C)C)C=CC(O)(C(=O)C2(O)C=CC(C(C)C)=C(C)C2C)C1C.
What is the InChIKey of bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is LALVGZNJKANQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-13(2)19-9-11-22(25,17(7)15(19)5)21(24)23(26)12-10-20(14(3)4)16(6)18(23)8/h9-14,17-18,25-26H,1-8H3.
What are the key properties of bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone?
bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 358.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-5,6-dimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 66992167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).