3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one

C18H26O — CID 163619518

IUPAC3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1(C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H26O/c1-10(2)15(19)9-18(3)8-13-7-14(18)17-12-5-4-11(6-12)16(13)17/h11-14,16-17H,1,4-9H2,2-3H3
InChIKeyHMXKMXOEBWVKMM-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.23
Rot. Bonds3

About 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one

3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one (PubChem CID 163619518) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one
PubChem CID163619518
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1(C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H26O/c1-10(2)15(19)9-18(3)8-13-7-14(18)17-12-5-4-11(6-12)16(13)17/h11-14,16-17H,1,4-9H2,2-3H3
InChIKeyHMXKMXOEBWVKMM-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl 2-methylprop-2-enoate
CID 142396736
1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one
CID 21045004
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
CID 163869940
3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
CID 70028807
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
[4-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
CID 153180704
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
1-(5-methyl-3-tricyclo[5.2.1.02,6]decanyl)ethyl 2-methylprop-2-enoate
CID 89057270
[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate
CID 91134327
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
(4-methyl-4-tricyclo[6.2.1.02,7]undecanyl) 2-methylprop-2-enoate
CID 22898232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one (CID 163619518) is 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one is C=C(C)C(=O)CC1(C)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one?
The InChIKey is HMXKMXOEBWVKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-10(2)15(19)9-18(3)8-13-7-14(18)17-12-5-4-11(6-12)16(13)17/h11-14,16-17H,1,4-9H2,2-3H3.
What are the key properties of 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one?
3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one has a molecular weight of 258.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one is sourced from PubChem (CID 163619518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).