2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

C20H28O2 — CID 167210181

IUPAC2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@]1(C)CCC(C)=CC1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C20H28O2/c1-6-7-15-11-17(21)19(18(22)12-15)16-10-14(4)8-9-20(16,5)13(2)3/h10-12,16,21-22H,2,6-9H2,1,3-5H3/t16?,20-/m0/s1
InChIKeyLLNOQLIHTAGSTK-FZCLLLDFSA-N
MW300.44 g/mol
LogP5.46
Rot. Bonds4

About 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (PubChem CID 167210181) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
PubChem CID167210181
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@]1(C)CCC(C)=CC1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C20H28O2/c1-6-7-15-11-17(21)19(18(22)12-15)16-10-14(4)8-9-20(16,5)13(2)3/h10-12,16,21-22H,2,6-9H2,1,3-5H3/t16?,20-/m0/s1
InChIKeyLLNOQLIHTAGSTK-FZCLLLDFSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The IUPAC name of 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (CID 167210181) is 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.
What is the SMILES notation for 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The canonical SMILES for 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is C=C(C)[C@]1(C)CCC(C)=CC1c1c(O)cc(CCC)cc1O.
What is the InChIKey of 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The InChIKey is LLNOQLIHTAGSTK-FZCLLLDFSA-N. The full InChI is InChI=1S/C20H28O2/c1-6-7-15-11-17(21)19(18(22)12-15)16-10-14(4)8-9-20(16,5)13(2)3/h10-12,16,21-22H,2,6-9H2,1,3-5H3/t16?,20-/m0/s1.
What are the key properties of 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol has a molecular weight of 300.44 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is sourced from PubChem (CID 167210181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).