1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one

C17H26O — CID 21045004

IUPAC1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC)CC2CC1C1CCCC21
InChIInChI=1S/C17H26O/c1-4-17(10-16(18)11(2)3)9-12-8-15(17)14-7-5-6-13(12)14/h12-15H,2,4-10H2,1,3H3
InChIKeySVESBOPAQJTAPP-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.37
Rot. Bonds4

About 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one

1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one (PubChem CID 21045004) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one
PubChem CID21045004
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC)CC2CC1C1CCCC21
InChIInChI=1S/C17H26O/c1-4-17(10-16(18)11(2)3)9-12-8-15(17)14-7-5-6-13(12)14/h12-15H,2,4-10H2,1,3H3
InChIKeySVESBOPAQJTAPP-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 66596120
8-ethyltricyclo[5.2.1.02,6]decan-8-ol
CID 13386822
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
8-ethyltricyclo[5.2.1.02,6]decane-8-carbaldehyde
CID 54499262
3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
CID 70028807
3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one
CID 163619518
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757986
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl 2-methylprop-2-enoate
CID 142396736
8-propyltricyclo[5.2.1.02,6]decan-8-ol
CID 13386823
(1R,2S,6R,7S,8S)-8-methyltricyclo[5.2.1.02,6]decan-8-ol
CID 124836591
8-methoxy-8-methyltricyclo[5.2.1.02,6]decane;2-methylprop-2-enal
CID 145027666
[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 58995539

Frequently Asked Questions

What is the IUPAC name of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one (CID 21045004) is 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)CC1(CC)CC2CC1C1CCCC21.
What is the InChIKey of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one?
The InChIKey is SVESBOPAQJTAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-4-17(10-16(18)11(2)3)9-12-8-15(17)14-7-5-6-13(12)14/h12-15H,2,4-10H2,1,3H3.
What are the key properties of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one?
1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 21045004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).