3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

C19H28O2 — CID 58587091

IUPAC3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESCOC1C(=O)C2C=CCC(C)C2(C)CC1C1=CCCCC1
InChIInChI=1S/C19H28O2/c1-13-8-7-11-16-17(20)18(21-3)15(12-19(13,16)2)14-9-5-4-6-10-14/h7,9,11,13,15-16,18H,4-6,8,10,12H2,1-3H3
InChIKeySYGGUCQVMSMSTG-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.31
Rot. Bonds2

About 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (PubChem CID 58587091) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
PubChem CID58587091
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESCOC1C(=O)C2C=CCC(C)C2(C)CC1C1=CCCCC1
InChIInChI=1S/C19H28O2/c1-13-8-7-11-16-17(20)18(21-3)15(12-19(13,16)2)14-9-5-4-6-10-14/h7,9,11,13,15-16,18H,4-6,8,10,12H2,1-3H3
InChIKeySYGGUCQVMSMSTG-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
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 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The IUPAC name of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (CID 58587091) is 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is COC1C(=O)C2C=CCC(C)C2(C)CC1C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The InChIKey is SYGGUCQVMSMSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-13-8-7-11-16-17(20)18(21-3)15(12-19(13,16)2)14-9-5-4-6-10-14/h7,9,11,13,15-16,18H,4-6,8,10,12H2,1-3H3.
What are the key properties of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one has a molecular weight of 288.43 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 58587091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).