methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C21H30O4 — CID 162979421

IUPACmethyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCCC=CC[C@]1(O)C=CC(=O)C1=CC=CCCCC(=O)OC
InChIInChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/t21-/m0/s1
InChIKeyAWZZJUDSRONIBA-NRFANRHFSA-N
MW346.47 g/mol
LogP4.21
Rot. Bonds11

About methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 162979421) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID162979421
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCCC=CC[C@]1(O)C=CC(=O)C1=CC=CCCCC(=O)OC
InChIInChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/t21-/m0/s1
InChIKeyAWZZJUDSRONIBA-NRFANRHFSA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162887241
methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CID 163005404
(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 14540316
methyl (E)-7-[(2R)-2-acetyloxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162965876
methyl (E,4R,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 14238309
methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 162917522
methyl (E,7Z)-7-[2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833118
methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 11270176
methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833114
methyl (Z)-undec-5-enoate
CID 11469683
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 162979421) is methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCCC=CC[C@]1(O)C=CC(=O)C1=CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is AWZZJUDSRONIBA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 346.47 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 162979421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).