(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid

C18H28O4 — CID 171116348

IUPAC(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
SMILESCCCCCC1=C(/C=C/[C@@H](O)CCCCC(=O)O)C(=O)CC1
InChIInChI=1S/C18H28O4/c1-2-3-4-7-14-10-13-17(20)16(14)12-11-15(19)8-5-6-9-18(21)22/h11-12,15,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t15-/m0/s1
InChIKeyMVZMDNUXMOUJKS-RUMSDORHSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds11

About (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid

(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid (PubChem CID 171116348) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid.

Molecular Properties

Compound Name(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
PubChem CID171116348
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
SMILESCCCCCC1=C(/C=C/[C@@H](O)CCCCC(=O)O)C(=O)CC1
InChIInChI=1S/C18H28O4/c1-2-3-4-7-14-10-13-17(20)16(14)12-11-15(19)8-5-6-9-18(21)22/h11-12,15,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t15-/m0/s1
InChIKeyMVZMDNUXMOUJKS-RUMSDORHSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,8S)-8-hydroxy-10-(5-oxo-2-pentylcyclopenten-1-yl)dec-9-enoic acid
CID 171116352
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
(6Z,9R,10E)-11-(2-ethyl-5-oxocyclopenten-1-yl)-9-hydroxyundeca-6,10-dienoic acid
CID 171116355
(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
CID 163195144
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
CID 54320936
7-(2-octylcyclopropen-1-yl)heptanoic acid
CID 10416
8-(2-heptylcyclopropen-1-yl)octanoic acid
CID 68593336
7-[2-[(E)-3-hydroxyoct-1-enyl]-1H-indol-3-yl]heptanoic acid
CID 6443599

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid?
The IUPAC name of (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid (CID 171116348) is (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid.
What is the SMILES notation for (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid?
The canonical SMILES for (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid is CCCCCC1=C(/C=C/[C@@H](O)CCCCC(=O)O)C(=O)CC1.
What is the InChIKey of (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid?
The InChIKey is MVZMDNUXMOUJKS-RUMSDORHSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-7-14-10-13-17(20)16(14)12-11-15(19)8-5-6-9-18(21)22/h11-12,15,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t15-/m0/s1.
What are the key properties of (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid?
(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid is sourced from PubChem (CID 171116348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).