[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate

C16H26O2 — CID 11776908

IUPAC[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate
SMILESC=CC[C@H]1C[C@H]2C[C@@]2(CCCC)C[C@H]1OC(C)=O
InChIInChI=1S/C16H26O2/c1-4-6-8-16-10-14(16)9-13(7-5-2)15(11-16)18-12(3)17/h5,13-15H,2,4,6-11H2,1,3H3/t13-,14-,15+,16-/m0/s1
InChIKeyBZBFJEVJHJRXDV-JONQDZQNSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds6

About [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate

[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 11776908) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate
PubChem CID11776908
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate
SMILESC=CC[C@H]1C[C@H]2C[C@@]2(CCCC)C[C@H]1OC(C)=O
InChIInChI=1S/C16H26O2/c1-4-6-8-16-10-14(16)9-13(7-5-2)15(11-16)18-12(3)17/h5,13-15H,2,4,6-11H2,1,3H3/t13-,14-,15+,16-/m0/s1
InChIKeyBZBFJEVJHJRXDV-JONQDZQNSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
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

[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10467401
2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid
CID 10015864
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate
CID 162397376
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate
CID 170134968
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
1-butylbicyclo[4.1.0]heptan-3-one
CID 130038353

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate (CID 11776908) is [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate is C=CC[C@H]1C[C@H]2C[C@@]2(CCCC)C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is BZBFJEVJHJRXDV-JONQDZQNSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-6-8-16-10-14(16)9-13(7-5-2)15(11-16)18-12(3)17/h5,13-15H,2,4,6-11H2,1,3H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate?
[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 11776908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).