2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol

C20H23ClO2 — CID 123742457

IUPAC2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol
SMILESCC(C)(C)[C@H]1CC=C(c2c(Cl)c(O)c3ccccc3c2O)CC1
InChIInChI=1S/C20H23ClO2/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22/h4-8,13,22-23H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyKSYQYGDANWCYCC-ZDUSSCGKSA-N
MW330.86 g/mol
LogP6.13
Rot. Bonds1

About 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol

2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol (PubChem CID 123742457) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol.

Molecular Properties

Compound Name2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol
PubChem CID123742457
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol
SMILESCC(C)(C)[C@H]1CC=C(c2c(Cl)c(O)c3ccccc3c2O)CC1
InChIInChI=1S/C20H23ClO2/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22/h4-8,13,22-23H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyKSYQYGDANWCYCC-ZDUSSCGKSA-N
XLogP6.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol?
The IUPAC name of 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol (CID 123742457) is 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol.
What is the SMILES notation for 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol?
The canonical SMILES for 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol is CC(C)(C)[C@H]1CC=C(c2c(Cl)c(O)c3ccccc3c2O)CC1.
What is the InChIKey of 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol?
The InChIKey is KSYQYGDANWCYCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22/h4-8,13,22-23H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol?
2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol has a molecular weight of 330.86 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol is sourced from PubChem (CID 123742457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).