methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate

C22H36O4 — CID 70484272

IUPACmethyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC(C)(O)C=C[C@@H]1C(CC=CCCCC(=O)OC)=CC[C@H]1O
InChIInChI=1S/C22H36O4/c1-4-5-10-16-22(2,25)17-15-19-18(13-14-20(19)23)11-8-6-7-9-12-21(24)26-3/h6,8,13,15,17,19-20,23,25H,4-5,7,9-12,14,16H2,1-3H3/t19-,20-,22?/m1/s1
InChIKeyCODDKVJNOUOUNO-JLMWTWJWSA-N
MW364.53 g/mol
LogP4.47
Rot. Bonds12

About methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate

methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate (PubChem CID 70484272) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate
PubChem CID70484272
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC(C)(O)C=C[C@@H]1C(CC=CCCCC(=O)OC)=CC[C@H]1O
InChIInChI=1S/C22H36O4/c1-4-5-10-16-22(2,25)17-15-19-18(13-14-20(19)23)11-8-6-7-9-12-21(24)26-3/h6,8,13,15,17,19-20,23,25H,4-5,7,9-12,14,16H2,1-3H3/t19-,20-,22?/m1/s1
InChIKeyCODDKVJNOUOUNO-JLMWTWJWSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate with MolForge

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Related Compounds

(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
CID 54225808
methyl (Z)-7-[(5S)-5-(bromomethyl)cyclopenten-1-yl]hept-5-enoate
CID 67797243
methyl (5E,8E,11E,14E)-10,10-dimethylicosa-5,8,11,14-tetraenoate
CID 88722092
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl dodec-5-enoate
CID 86010951
methyl dec-5-enoate
CID 54534253
methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate
CID 54043978
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 95065785

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate (CID 70484272) is methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate is CCCCCC(C)(O)C=C[C@@H]1C(CC=CCCCC(=O)OC)=CC[C@H]1O.
What is the InChIKey of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate?
The InChIKey is CODDKVJNOUOUNO-JLMWTWJWSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-5-10-16-22(2,25)17-15-19-18(13-14-20(19)23)11-8-6-7-9-12-21(24)26-3/h6,8,13,15,17,19-20,23,25H,4-5,7,9-12,14,16H2,1-3H3/t19-,20-,22?/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate?
methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate has a molecular weight of 364.53 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 70484272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).