3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C17H28O2 — CID 58587123

IUPAC3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC/C=C(\C)C1CC2(C)C(C)CCCC2C(=O)C1OC
InChIInChI=1S/C17H28O2/c1-6-11(2)13-10-17(4)12(3)8-7-9-14(17)15(18)16(13)19-5/h6,12-14,16H,7-10H2,1-5H3/b11-6+
InChIKeyMDEHRGWPBTWWRB-IZZDOVSWSA-N
MW264.41 g/mol
LogP4.00
Rot. Bonds2

About 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 58587123) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID58587123
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC/C=C(\C)C1CC2(C)C(C)CCCC2C(=O)C1OC
InChIInChI=1S/C17H28O2/c1-6-11(2)13-10-17(4)12(3)8-7-9-14(17)15(18)16(13)19-5/h6,12-14,16H,7-10H2,1-5H3/b11-6+
InChIKeyMDEHRGWPBTWWRB-IZZDOVSWSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.00
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-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 58587123) is 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C/C=C(\C)C1CC2(C)C(C)CCCC2C(=O)C1OC.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is MDEHRGWPBTWWRB-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-11(2)13-10-17(4)12(3)8-7-9-14(17)15(18)16(13)19-5/h6,12-14,16H,7-10H2,1-5H3/b11-6+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 58587123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).