[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate

C14H22O4 — CID 155766065

IUPAC[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
SMILESCC(=O)OC/C(C)=C1/CC(COC(C)=O)C1(C)C
InChIInChI=1S/C14H22O4/c1-9(7-17-10(2)15)13-6-12(14(13,4)5)8-18-11(3)16/h12H,6-8H2,1-5H3/b13-9-
InChIKeyPBPINUPZTLLNQW-LCYFTJDESA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds4

About [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate

[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate (PubChem CID 155766065) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate.

Molecular Properties

Compound Name[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
PubChem CID155766065
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
SMILESCC(=O)OC/C(C)=C1/CC(COC(C)=O)C1(C)C
InChIInChI=1S/C14H22O4/c1-9(7-17-10(2)15)13-6-12(14(13,4)5)8-18-11(3)16/h12H,6-8H2,1-5H3/b13-9-
InChIKeyPBPINUPZTLLNQW-LCYFTJDESA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
(2E)-2-[3-(hydroxymethyl)-2,2-dimethylcyclobutylidene]propan-1-ol
CID 155766086
[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate
CID 10419969
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
CID 13062720
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
(2,2,3,4-tetramethylcyclopent-3-en-1-yl)methyl 2-methylpropanoate
CID 162705349
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
cyclopropylmethyl acetate
CID 538333
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
CID 71416773

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate?
The IUPAC name of [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate (CID 155766065) is [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate.
What is the SMILES notation for [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate?
The canonical SMILES for [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate is CC(=O)OC/C(C)=C1/CC(COC(C)=O)C1(C)C.
What is the InChIKey of [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate?
The InChIKey is PBPINUPZTLLNQW-LCYFTJDESA-N. The full InChI is InChI=1S/C14H22O4/c1-9(7-17-10(2)15)13-6-12(14(13,4)5)8-18-11(3)16/h12H,6-8H2,1-5H3/b13-9-.
What are the key properties of [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate?
[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate is sourced from PubChem (CID 155766065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).