2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid

C23H30O5 — CID 142097253

IUPAC2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid
SMILESCCCCCC(=O)/C=C/C1C(OCC(=O)c2ccccc2)CC[C@@H]1CC(=O)O
InChIInChI=1S/C23H30O5/c1-2-3-5-10-19(24)12-13-20-18(15-23(26)27)11-14-22(20)28-16-21(25)17-8-6-4-7-9-17/h4,6-9,12-13,18,20,22H,2-3,5,10-11,14-16H2,1H3,(H,26,27)/b13-12+/t18-,20?,22?/m1/s1
InChIKeyZEGCRLYDGVPREL-QGPBRLSKSA-N
MW386.49 g/mol
LogP4.46
Rot. Bonds12

About 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid

2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid (PubChem CID 142097253) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid
PubChem CID142097253
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid
SMILESCCCCCC(=O)/C=C/C1C(OCC(=O)c2ccccc2)CC[C@@H]1CC(=O)O
InChIInChI=1S/C23H30O5/c1-2-3-5-10-19(24)12-13-20-18(15-23(26)27)11-14-22(20)28-16-21(25)17-8-6-4-7-9-17/h4,6-9,12-13,18,20,22H,2-3,5,10-11,14-16H2,1H3,(H,26,27)/b13-12+/t18-,20?,22?/m1/s1
InChIKeyZEGCRLYDGVPREL-QGPBRLSKSA-N
XLogP4.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
1-phenylheptadecan-1-one
CID 577626
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
[(1'R,2'R,3'aR,6'aS)-1'-(3-oxonon-1-enyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 56637207
[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate
CID 56976613
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
ethane;1-phenylpentan-1-one
CID 143728184
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 154236506
phenacyl octadec-6-enoate
CID 71430261
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57322896

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid (CID 142097253) is 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid is CCCCCC(=O)/C=C/C1C(OCC(=O)c2ccccc2)CC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid?
The InChIKey is ZEGCRLYDGVPREL-QGPBRLSKSA-N. The full InChI is InChI=1S/C23H30O5/c1-2-3-5-10-19(24)12-13-20-18(15-23(26)27)11-14-22(20)28-16-21(25)17-8-6-4-7-9-17/h4,6-9,12-13,18,20,22H,2-3,5,10-11,14-16H2,1H3,(H,26,27)/b13-12+/t18-,20?,22?/m1/s1.
What are the key properties of 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid?
2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid has a molecular weight of 386.49 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid is sourced from PubChem (CID 142097253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).