4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate

C16H26O2 — CID 539604

IUPAC4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate
SMILESCC(=O)OC(C)=CCC1C(C)(C)CCC2CC21C
InChIInChI=1S/C16H26O2/c1-11(18-12(2)17)6-7-14-15(3,4)9-8-13-10-16(13,14)5/h6,13-14H,7-10H2,1-5H3
InChIKeySTUUANNOCWXXCB-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.31
Rot. Bonds3

About 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate

4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate (PubChem CID 539604) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate.

Molecular Properties

Compound Name4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate
PubChem CID539604
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate
SMILESCC(=O)OC(C)=CCC1C(C)(C)CCC2CC21C
InChIInChI=1S/C16H26O2/c1-11(18-12(2)17)6-7-14-15(3,4)9-8-13-10-16(13,14)5/h6,13-14H,7-10H2,1-5H3
InChIKeySTUUANNOCWXXCB-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate
CID 134995813
[(E)-pent-2-en-2-yl] acetate
CID 12958660
(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
CID 142322386
[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate
CID 163185116
dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
CID 102217379
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
[(1R,3S)-1,2,2-trimethyl-3-(3-methylbut-2-enyl)cyclopentyl] acetate
CID 70473821
[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
CID 162945618
[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 15481336
[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate
CID 162967159
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 74022055

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate?
The IUPAC name of 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate (CID 539604) is 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate.
What is the SMILES notation for 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate?
The canonical SMILES for 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate is CC(=O)OC(C)=CCC1C(C)(C)CCC2CC21C.
What is the InChIKey of 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate?
The InChIKey is STUUANNOCWXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(18-12(2)17)6-7-14-15(3,4)9-8-13-10-16(13,14)5/h6,13-14H,7-10H2,1-5H3.
What are the key properties of 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate?
4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate has a molecular weight of 250.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate is sourced from PubChem (CID 539604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).