prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate

C12H16O4 — CID 125476561

IUPACprop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate
SMILESC=CCOC(=O)/C=C1\CC[C@H](OC(C)=O)C1
InChIInChI=1S/C12H16O4/c1-3-6-15-12(14)8-10-4-5-11(7-10)16-9(2)13/h3,8,11H,1,4-7H2,2H3/b10-8+/t11-/m0/s1
InChIKeyKQYPIZFCGAVLLN-UQSGXBNBSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds4

About prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate

prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate (PubChem CID 125476561) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate.

Molecular Properties

Compound Nameprop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate
PubChem CID125476561
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameprop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate
SMILESC=CCOC(=O)/C=C1\CC[C@H](OC(C)=O)C1
InChIInChI=1S/C12H16O4/c1-3-6-15-12(14)8-10-4-5-11(7-10)16-9(2)13/h3,8,11H,1,4-7H2,2H3/b10-8+/t11-/m0/s1
InChIKeyKQYPIZFCGAVLLN-UQSGXBNBSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate?
The IUPAC name of prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate (CID 125476561) is prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate.
What is the SMILES notation for prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate?
The canonical SMILES for prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate is C=CCOC(=O)/C=C1\CC[C@H](OC(C)=O)C1.
What is the InChIKey of prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate?
The InChIKey is KQYPIZFCGAVLLN-UQSGXBNBSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-6-15-12(14)8-10-4-5-11(7-10)16-9(2)13/h3,8,11H,1,4-7H2,2H3/b10-8+/t11-/m0/s1.
What are the key properties of prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate?
prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E)-2-[(3S)-3-acetyloxycyclopentylidene]acetate is sourced from PubChem (CID 125476561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).