1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one

C15H24O — CID 115780574

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C15H24O/c1-11(2)9-15(16)14-8-7-12-5-3-4-6-13(12)10-14/h12-14H,1,3-10H2,2H3
InChIKeyMYIKZVRKXMWAPM-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.13
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one (PubChem CID 115780574) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
PubChem CID115780574
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C15H24O/c1-11(2)9-15(16)14-8-7-12-5-3-4-6-13(12)10-14/h12-14H,1,3-10H2,2H3
InChIKeyMYIKZVRKXMWAPM-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
CID 114962133
2-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90735344
1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one
CID 116568965
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978305
[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium
CID 58841727
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024464
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2,6-dimethylphenyl)ethanone
CID 115792612
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclohexyl)methanone
CID 114962205
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-ethylcyclohexyl)methanone
CID 114975947
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962878

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one (CID 115780574) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one?
The InChIKey is MYIKZVRKXMWAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-11(2)9-15(16)14-8-7-12-5-3-4-6-13(12)10-14/h12-14H,1,3-10H2,2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 115780574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).