[2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate

C16H24O3 — CID 5363681

IUPAC[2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate
SMILESC=C(C)/C=C/C1C(C(=O)COC(C)=O)CCC1(C)C
InChIInChI=1S/C16H24O3/c1-11(2)6-7-14-13(8-9-16(14,4)5)15(18)10-19-12(3)17/h6-7,13-14H,1,8-10H2,2-5H3/b7-6+
InChIKeyPOCDDYPZSRIVBU-VOTSOKGWSA-N
MW264.36 g/mol
LogP3.30
Rot. Bonds5

About [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate

[2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate (PubChem CID 5363681) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate
PubChem CID5363681
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate
SMILESC=C(C)/C=C/C1C(C(=O)COC(C)=O)CCC1(C)C
InChIInChI=1S/C16H24O3/c1-11(2)6-7-14-13(8-9-16(14,4)5)15(18)10-19-12(3)17/h6-7,13-14H,1,8-10H2,2-5H3/b7-6+
InChIKeyPOCDDYPZSRIVBU-VOTSOKGWSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate
CID 101371654
(6,10-Dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl) acetate
CID 162979960
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
CID 243749
[(1S,3aR,5E,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 70676027
3,7-Dimethyl-6-octenyl (bicyclo[2.2.1]hept-2-yl)oxoacetate
CID 18336667
Ethyl 9-methylspiro[4.5]deca-6,8-diene-10-carboxylate
CID 68723801
Ethyl 9-methylidenespiro[4.5]dec-7-ene-10-carboxylate
CID 68724965
Ethyl (1s,4r)-2-(7,7-dimethyl-4-vinylbicyclo-[2.2.1]hept-2-en-2-yl)-2-oxoacetate
CID 12989625
trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327119
trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327124

Frequently Asked Questions

What is the IUPAC name of [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate?
The IUPAC name of [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate (CID 5363681) is [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate is C=C(C)/C=C/C1C(C(=O)COC(C)=O)CCC1(C)C.
What is the InChIKey of [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate?
The InChIKey is POCDDYPZSRIVBU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)6-7-14-13(8-9-16(14,4)5)15(18)10-19-12(3)17/h6-7,13-14H,1,8-10H2,2-5H3/b7-6+.
What are the key properties of [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate?
[2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]-2-oxoethyl] acetate is sourced from PubChem (CID 5363681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).