5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol

C15H22Cl2O2 — CID 91259452

IUPAC5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol
SMILESCC1=CC(O)C2(O)C(C)CCC(C(C)=C(Cl)Cl)C2C1
InChIInChI=1S/C15H22Cl2O2/c1-8-6-12-11(10(3)14(16)17)5-4-9(2)15(12,19)13(18)7-8/h7,9,11-13,18-19H,4-6H2,1-3H3
InChIKeyNRNPQENFBOQSJD-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.80
Rot. Bonds1

About 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol

5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol (PubChem CID 91259452) has the molecular formula C15H22Cl2O2 and a molecular weight of 305.25 g/mol. Its IUPAC name is 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol.

Molecular Properties

Compound Name5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol
PubChem CID91259452
Molecular FormulaC15H22Cl2O2
Molecular Weight305.25 g/mol
Exact Mass304.10
IUPAC Name5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol
SMILESCC1=CC(O)C2(O)C(C)CCC(C(C)=C(Cl)Cl)C2C1
InChIInChI=1S/C15H22Cl2O2/c1-8-6-12-11(10(3)14(16)17)5-4-9(2)15(12,19)13(18)7-8/h7,9,11-13,18-19H,4-6H2,1-3H3
InChIKeyNRNPQENFBOQSJD-UHFFFAOYSA-N
XLogP3.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.80
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-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol?
The IUPAC name of 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol (CID 91259452) is 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol.
What is the SMILES notation for 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol?
The canonical SMILES for 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol is CC1=CC(O)C2(O)C(C)CCC(C(C)=C(Cl)Cl)C2C1.
What is the InChIKey of 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol?
The InChIKey is NRNPQENFBOQSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2O2/c1-8-6-12-11(10(3)14(16)17)5-4-9(2)15(12,19)13(18)7-8/h7,9,11-13,18-19H,4-6H2,1-3H3.
What are the key properties of 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol?
5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol has a molecular weight of 305.25 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol is sourced from PubChem (CID 91259452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).