7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid

C21H32O3 — CID 57217500

IUPAC7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC(C)=CCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H32O3/c1-17(2)11-7-3-4-8-12-18-15-16-20(22)19(18)13-9-5-6-10-14-21(23)24/h5,8-9,11-12,18-19H,3-4,6-7,10,13-16H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyPVLWHNFIQZEXHC-RBUKOAKNSA-N
MW332.48 g/mol
LogP5.48
Rot. Bonds11

About 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 57217500) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID57217500
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC(C)=CCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H32O3/c1-17(2)11-7-3-4-8-12-18-15-16-20(22)19(18)13-9-5-6-10-14-21(23)24/h5,8-9,11-12,18-19H,3-4,6-7,10,13-16H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyPVLWHNFIQZEXHC-RBUKOAKNSA-N
XLogP5.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 57217500) is 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid is CC(C)=CCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is PVLWHNFIQZEXHC-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H32O3/c1-17(2)11-7-3-4-8-12-18-15-16-20(22)19(18)13-9-5-6-10-14-21(23)24/h5,8-9,11-12,18-19H,3-4,6-7,10,13-16H2,1-2H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57217500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).