[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate

C14H22O3 — CID 10681414

IUPAC[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate
SMILESC=CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C14H22O3/c1-6-7-12(16)14(5)9-11(17-10(2)15)8-13(14,3)4/h6,11H,1,7-9H2,2-5H3/t11-,14+/m0/s1
InChIKeyGUFYSRLXQQHRQS-SMDDNHRTSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds4

About [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate

[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate (PubChem CID 10681414) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate
PubChem CID10681414
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate
SMILESC=CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C14H22O3/c1-6-7-12(16)14(5)9-11(17-10(2)15)8-13(14,3)4/h6,11H,1,7-9H2,2-5H3/t11-,14+/m0/s1
InChIKeyGUFYSRLXQQHRQS-SMDDNHRTSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
CID 15689885
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
2-(2-Oxo-1-prop-2-enylcyclopentyl)ethyl acetate
CID 10013344
Ethyl 2-(2-oxocyclopentyl)pent-4-enoate
CID 134924135
ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclopentyl]propanoate
CID 134953590
methyl (1S,2S,4S)-2-ethenyl-4-ethoxycyclopentane-1-carboxylate
CID 101616353
methyl (1S,2R,4S)-2-ethenyl-4-ethoxycyclopentane-1-carboxylate
CID 101616360
2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate
CID 102013253
[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate
CID 58013701
Ethyl 3-(1-methylcyclopentyl)pent-4-enoate
CID 89404529
ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate
CID 100985635
3-(But-3-en-1-yl)-2-oxaspiro[4.4]nonan-1-one
CID 117631848

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate?
The IUPAC name of [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate (CID 10681414) is [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate.
What is the SMILES notation for [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate?
The canonical SMILES for [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate is C=CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate?
The InChIKey is GUFYSRLXQQHRQS-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-7-12(16)14(5)9-11(17-10(2)15)8-13(14,3)4/h6,11H,1,7-9H2,2-5H3/t11-,14+/m0/s1.
What are the key properties of [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate?
[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate is sourced from PubChem (CID 10681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).