(4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid

C20H30O5 — CID 38357282

IUPAC(4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
SMILESCC/C=C/CC1=C(CCCC[C@@H](CCC(=O)O)OC(C)=O)CCC1=O
InChIInChI=1S/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/b5-4+/t17-/m0/s1
InChIKeyQWDCJWDUPSTHHK-BDUNBXCCSA-N
MW350.46 g/mol
LogP4.36
Rot. Bonds12

About (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid

(4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid (PubChem CID 38357282) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid.

Molecular Properties

Compound Name(4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
PubChem CID38357282
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
SMILESCC/C=C/CC1=C(CCCC[C@@H](CCC(=O)O)OC(C)=O)CCC1=O
InChIInChI=1S/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/b5-4+/t17-/m0/s1
InChIKeyQWDCJWDUPSTHHK-BDUNBXCCSA-N
XLogP4.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-acetyloxy-8-[3-oxo-2-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
CID 38357288
4-acetyloxynonanoic acid
CID 168891082
(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
CID 171119777
(4S)-4-acetyloxyheptanoic acid
CID 166058872
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 124933446
3-hydroxy-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
CID 131241230
4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid
CID 134756691
(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
CID 171116348
(E,8S)-8-hydroxy-10-(5-oxo-2-pentylcyclopenten-1-yl)dec-9-enoic acid
CID 171116352
4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
CID 134719496

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid?
The IUPAC name of (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid (CID 38357282) is (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid.
What is the SMILES notation for (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid?
The canonical SMILES for (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid is CC/C=C/CC1=C(CCCC[C@@H](CCC(=O)O)OC(C)=O)CCC1=O.
What is the InChIKey of (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid?
The InChIKey is QWDCJWDUPSTHHK-BDUNBXCCSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/b5-4+/t17-/m0/s1.
What are the key properties of (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid?
(4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid has a molecular weight of 350.46 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid is sourced from PubChem (CID 38357282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).