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

C17H26O2 — CID 58587109

IUPAC3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESC/C=C(\C)C1CC2(C)C(C)CC=CC2C(=O)C1OC
InChIInChI=1S/C17H26O2/c1-6-11(2)13-10-17(4)12(3)8-7-9-14(17)15(18)16(13)19-5/h6-7,9,12-14,16H,8,10H2,1-5H3/b11-6+
InChIKeyPDUNEEBDCAXNQZ-IZZDOVSWSA-N
MW262.39 g/mol
LogP3.78
Rot. Bonds2

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

3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (PubChem CID 58587109) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
PubChem CID58587109
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESC/C=C(\C)C1CC2(C)C(C)CC=CC2C(=O)C1OC
InChIInChI=1S/C17H26O2/c1-6-11(2)13-10-17(4)12(3)8-7-9-14(17)15(18)16(13)19-5/h6-7,9,12-14,16H,8,10H2,1-5H3/b11-6+
InChIKeyPDUNEEBDCAXNQZ-IZZDOVSWSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,5-dimethyl-3-prop-1-en-2-yl-2-sulfanyl-2,3,4,5,6,8a-hexahydronaphthalene-1-thione
CID 58587136
5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587067
1-imino-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-2-ol
CID 58587144
(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408899
2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 91379833
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270
1-(5-methoxy-6-methylcyclohex-3-en-1-yl)ethanone
CID 130029378
2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,6,7-tetrahydro-1H-indene-2,3'-oxolane]-1-ol
CID 123927001
1-(1,2,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 67528892
4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587155
5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one
CID 142869005
(4S,4'S,5'S,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 6438918

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (CID 58587109) is 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is C/C=C(\C)C1CC2(C)C(C)CC=CC2C(=O)C1OC.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The InChIKey is PDUNEEBDCAXNQZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-11(2)13-10-17(4)12(3)8-7-9-14(17)15(18)16(13)19-5/h6-7,9,12-14,16H,8,10H2,1-5H3/b11-6+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one has a molecular weight of 262.39 g/mol, XLogP of 3.78, 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-2,3,4,5,6,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 58587109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).