7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid

C21H31NO4 — CID 123313420

IUPAC7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCC=CCC(O)CC=C1C(=NOC)C=CC1CC=CCCCC(=O)O
InChIInChI=1S/C21H31NO4/c1-3-4-7-11-18(23)14-15-19-17(13-16-20(19)22-26-2)10-8-5-6-9-12-21(24)25/h4-5,7-8,13,15-18,23H,3,6,9-12,14H2,1-2H3,(H,24,25)
InChIKeyNJXZECXKGSEJBW-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.41
Rot. Bonds12

About 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid

7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 123313420) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID123313420
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCC=CCC(O)CC=C1C(=NOC)C=CC1CC=CCCCC(=O)O
InChIInChI=1S/C21H31NO4/c1-3-4-7-11-18(23)14-15-19-17(13-16-20(19)22-26-2)10-8-5-6-9-12-21(24)25/h4-5,7-8,13,15-18,23H,3,6,9-12,14H2,1-2H3,(H,24,25)
InChIKeyNJXZECXKGSEJBW-UHFFFAOYSA-N
XLogP4.41
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
CID 155809003
(Z,3S)-1-[(2S,5Z)-2-[(Z)-hept-2-enyl]-5-methoxyiminocyclopent-3-en-1-ylidene]oct-5-en-3-ol;(4S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-(2-methoxypropyl)cyclopent-2-en-1-one;bis((4S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one);2-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]-N,N-dimethylacetamide;(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;(4S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-(4-pentyl-1,3-thiazol-2-yl)cyclopent-2-en-1-one;(Z)-7-[(1S,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate;methyl (Z)-7-[(1S,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 172946707
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 130467643
(4S,5E)-5-[(2E,5Z)-10-hydroxydeca-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one;(Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 157196073

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid (CID 123313420) is 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid is CCC=CCC(O)CC=C1C(=NOC)C=CC1CC=CCCCC(=O)O.
What is the InChIKey of 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is NJXZECXKGSEJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-4-7-11-18(23)14-15-19-17(13-16-20(19)22-26-2)10-8-5-6-9-12-21(24)25/h4-5,7-8,13,15-18,23H,3,6,9-12,14H2,1-2H3,(H,24,25).
What are the key properties of 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid?
7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 361.48 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 123313420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).