2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol

C22H30O3 — CID 44623216

IUPAC2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol
SMILESCC1=CCCC(C)(C)/C1=C/c1cc(C(C)C)c2c(c1O)OC(C)(C)O2
InChIInChI=1S/C22H30O3/c1-13(2)16-11-15(12-17-14(3)9-8-10-21(17,4)5)18(23)20-19(16)24-22(6,7)25-20/h9,11-13,23H,8,10H2,1-7H3/b17-12+
InChIKeyXIWKDBKBYKYQOW-SFQUDFHCSA-N
MW342.48 g/mol
LogP6.17
Rot. Bonds2

About 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol

2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol (PubChem CID 44623216) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol
PubChem CID44623216
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol
SMILESCC1=CCCC(C)(C)/C1=C/c1cc(C(C)C)c2c(c1O)OC(C)(C)O2
InChIInChI=1S/C22H30O3/c1-13(2)16-11-15(12-17-14(3)9-8-10-21(17,4)5)18(23)20-19(16)24-22(6,7)25-20/h9,11-13,23H,8,10H2,1-7H3/b17-12+
InChIKeyXIWKDBKBYKYQOW-SFQUDFHCSA-N
XLogP6.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol?
The IUPAC name of 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol (CID 44623216) is 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol is CC1=CCCC(C)(C)/C1=C/c1cc(C(C)C)c2c(c1O)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol?
The InChIKey is XIWKDBKBYKYQOW-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H30O3/c1-13(2)16-11-15(12-17-14(3)9-8-10-21(17,4)5)18(23)20-19(16)24-22(6,7)25-20/h9,11-13,23H,8,10H2,1-7H3/b17-12+.
What are the key properties of 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol?
2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol has a molecular weight of 342.48 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-propan-2-yl-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 44623216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).