3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one

C21H34O3 — CID 163110898

IUPAC3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one
SMILESCCCCCC(O)C=CC(O)C1CC1C1CC=CCCCC(=O)C1
InChIInChI=1S/C21H34O3/c1-2-3-6-10-17(22)12-13-21(24)20-15-19(20)16-9-7-4-5-8-11-18(23)14-16/h4,7,12-13,16-17,19-22,24H,2-3,5-6,8-11,14-15H2,1H3
InChIKeyLSHDKABVPJCRGL-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.19
Rot. Bonds8

About 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one

3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one (PubChem CID 163110898) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one.

Molecular Properties

Compound Name3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one
PubChem CID163110898
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one
SMILESCCCCCC(O)C=CC(O)C1CC1C1CC=CCCCC(=O)C1
InChIInChI=1S/C21H34O3/c1-2-3-6-10-17(22)12-13-21(24)20-15-19(20)16-9-7-4-5-8-11-18(23)14-16/h4,7,12-13,16-17,19-22,24H,2-3,5-6,8-11,14-15H2,1H3
InChIKeyLSHDKABVPJCRGL-UHFFFAOYSA-N
XLogP4.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 53394193
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(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 118535585
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 134590906
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
[(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate
CID 156979731
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
CID 71372806
[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 156980041
(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56974771

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one?
The IUPAC name of 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one (CID 163110898) is 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one.
What is the SMILES notation for 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one?
The canonical SMILES for 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one is CCCCCC(O)C=CC(O)C1CC1C1CC=CCCCC(=O)C1.
What is the InChIKey of 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one?
The InChIKey is LSHDKABVPJCRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-6-10-17(22)12-13-21(24)20-15-19(20)16-9-7-4-5-8-11-18(23)14-16/h4,7,12-13,16-17,19-22,24H,2-3,5-6,8-11,14-15H2,1H3.
What are the key properties of 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one?
3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one has a molecular weight of 334.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one is sourced from PubChem (CID 163110898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).