7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid

C21H36O3 — CID 88813766

IUPAC7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid
SMILESCCCCCOCCCC[C@H]1CCC[C@@H]1CCC=CC=CC(=O)O
InChIInChI=1S/C21H36O3/c1-2-3-9-17-24-18-10-8-13-20-15-11-14-19(20)12-6-4-5-7-16-21(22)23/h4-5,7,16,19-20H,2-3,6,8-15,17-18H2,1H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyOZFOEGHFXPYDKB-PMACEKPBSA-N
MW336.52 g/mol
LogP5.76
Rot. Bonds14

About 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid

7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid (PubChem CID 88813766) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid
PubChem CID88813766
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid
SMILESCCCCCOCCCC[C@H]1CCC[C@@H]1CCC=CC=CC(=O)O
InChIInChI=1S/C21H36O3/c1-2-3-9-17-24-18-10-8-13-20-15-11-14-19(20)12-6-4-5-7-16-21(22)23/h4-5,7,16,19-20H,2-3,6,8-15,17-18H2,1H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyOZFOEGHFXPYDKB-PMACEKPBSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
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

5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid
CID 160791248
7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
CID 54023091
2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
CID 22791217
7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
CID 54494320
(2Z,4E)-deca-2,4-dienoic acid
CID 5282780
(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
magnesium bis(2-[5-[(1R,2S)-2-octylcyclopentyl]pent-2-enylidene]dec-3-enoate)
CID 88823516
(2E,4E)-6-butoxyhexa-2,4-dienoic acid
CID 88991006

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid (CID 88813766) is 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid is CCCCCOCCCC[C@H]1CCC[C@@H]1CCC=CC=CC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid?
The InChIKey is OZFOEGHFXPYDKB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-9-17-24-18-10-8-13-20-15-11-14-19(20)12-6-4-5-7-16-21(22)23/h4-5,7,16,19-20H,2-3,6,8-15,17-18H2,1H3,(H,22,23)/t19-,20-/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid?
7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid has a molecular weight of 336.52 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid is sourced from PubChem (CID 88813766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).