(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid

C20H30O5 — CID 88845017

IUPAC(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid
SMILESCCCCCC(=O)CC[C@@H]1[C@H](/C=C/C=C/C=C/C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4-5,7-8,10-11,16-19,22-23H,2-3,6,9,12-14H2,1H3,(H,24,25)/b5-4+,10-7+,11-8+/t16-,17+,18-,19+/m0/s1
InChIKeyJKWRHCWGIOZQII-IHYLQHLISA-N
MW350.46 g/mol
LogP3.03
Rot. Bonds11

About (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid (PubChem CID 88845017) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid
PubChem CID88845017
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid
SMILESCCCCCC(=O)CC[C@@H]1[C@H](/C=C/C=C/C=C/C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4-5,7-8,10-11,16-19,22-23H,2-3,6,9,12-14H2,1H3,(H,24,25)/b5-4+,10-7+,11-8+/t16-,17+,18-,19+/m0/s1
InChIKeyJKWRHCWGIOZQII-IHYLQHLISA-N
XLogP3.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate
CID 173462324
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
CID 35022329
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
13-oxooctadeca-2,4,6-trienoic acid
CID 91504012
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
CID 70597333

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid (CID 88845017) is (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid is CCCCCC(=O)CC[C@@H]1[C@H](/C=C/C=C/C=C/C(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
The InChIKey is JKWRHCWGIOZQII-IHYLQHLISA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4-5,7-8,10-11,16-19,22-23H,2-3,6,9,12-14H2,1H3,(H,24,25)/b5-4+,10-7+,11-8+/t16-,17+,18-,19+/m0/s1.
What are the key properties of (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 88845017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).