5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

C16H19ClO2 — CID 134237519

IUPAC5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(Cl)cc1O
InChIInChI=1S/C16H19ClO2/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19/h6-8,12-13,18-19H,1,4-5H2,2-3H3/t12-,13?/m0/s1
InChIKeyMNLIZXWKVLEFDX-UEWDXFNNSA-N
MW278.78 g/mol
LogP4.77
Rot. Bonds2

About 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 134237519) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
PubChem CID134237519
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(Cl)cc1O
InChIInChI=1S/C16H19ClO2/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19/h6-8,12-13,18-19H,1,4-5H2,2-3H3/t12-,13?/m0/s1
InChIKeyMNLIZXWKVLEFDX-UEWDXFNNSA-N
XLogP4.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.77
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 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The IUPAC name of 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (CID 134237519) is 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.
What is the SMILES notation for 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The canonical SMILES for 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(Cl)cc1O.
What is the InChIKey of 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The InChIKey is MNLIZXWKVLEFDX-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19/h6-8,12-13,18-19H,1,4-5H2,2-3H3/t12-,13?/m0/s1.
What are the key properties of 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 278.78 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 134237519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).