7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid

C20H34O3 — CID 54023091

IUPAC7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
SMILESCCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCC=CC=CC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h7-8,11,14,17-19,21H,2-6,9-10,12-13,15-16H2,1H3,(H,22,23)/t17-,18+,19-/m0/s1
InChIKeyLAHIIWMFKZHIAD-OTWHNJEPSA-N
MW322.49 g/mol
LogP5.10
Rot. Bonds12

About 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid

7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid (PubChem CID 54023091) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
PubChem CID54023091
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
SMILESCCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCC=CC=CC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h7-8,11,14,17-19,21H,2-6,9-10,12-13,15-16H2,1H3,(H,22,23)/t17-,18+,19-/m0/s1
InChIKeyLAHIIWMFKZHIAD-OTWHNJEPSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
CID 154376350
7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid
CID 88813766
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
(E)-8-[(1S,2S,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoic acid
CID 11460613
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
azane;dodeca-2,4-dienoic acid
CID 174563549

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid?
The IUPAC name of 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid (CID 54023091) is 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid.
What is the SMILES notation for 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid?
The canonical SMILES for 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid is CCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCC=CC=CC(=O)O.
What is the InChIKey of 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid?
The InChIKey is LAHIIWMFKZHIAD-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h7-8,11,14,17-19,21H,2-6,9-10,12-13,15-16H2,1H3,(H,22,23)/t17-,18+,19-/m0/s1.
What are the key properties of 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid?
7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid is sourced from PubChem (CID 54023091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).