5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid

C19H32O3 — CID 160791248

IUPAC5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1COC=CC=CC(=O)O
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-11-17-12-10-13-18(17)16-22-15-9-8-14-19(20)21/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,20,21)/t17-,18+/m0/s1
InChIKeySBVTYPRYEKTMFJ-ZWKOTPCHSA-N
MW308.46 g/mol
LogP5.32
Rot. Bonds12

About 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid

5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid (PubChem CID 160791248) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid
PubChem CID160791248
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1COC=CC=CC(=O)O
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-11-17-12-10-13-18(17)16-22-15-9-8-14-19(20)21/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,20,21)/t17-,18+/m0/s1
InChIKeySBVTYPRYEKTMFJ-ZWKOTPCHSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid
CID 88813766
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
CID 22791217
acetic acid;2-pentylcyclopentan-1-ol
CID 71231001
7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
CID 54023091
2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid
CID 54140599
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
1-pentyl-2-propylcyclopentane
CID 549948

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid?
The IUPAC name of 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid (CID 160791248) is 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid.
What is the SMILES notation for 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid?
The canonical SMILES for 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid is CCCCCCCC[C@H]1CCC[C@@H]1COC=CC=CC(=O)O.
What is the InChIKey of 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid?
The InChIKey is SBVTYPRYEKTMFJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-6-7-11-17-12-10-13-18(17)16-22-15-9-8-14-19(20)21/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,20,21)/t17-,18+/m0/s1.
What are the key properties of 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid?
5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid has a molecular weight of 308.46 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid is sourced from PubChem (CID 160791248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).