methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate

C23H40O3 — CID 90137232

IUPACmethyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate
SMILESCCCCCC/C=C/[C@@H]1C(C)C/C(CCCCC(=O)OC)=C\CC[C@H]1O
InChIInChI=1S/C23H40O3/c1-4-5-6-7-8-9-15-21-19(2)18-20(14-12-16-22(21)24)13-10-11-17-23(25)26-3/h9,14-15,19,21-22,24H,4-8,10-13,16-18H2,1-3H3/b15-9+,20-14-/t19?,21-,22-/m1/s1
InChIKeyOVIHXZWMMFNLNT-JOQMYLMNSA-N
MW364.57 g/mol
LogP5.97
Rot. Bonds11

About methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate

methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate (PubChem CID 90137232) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate
PubChem CID90137232
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Namemethyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate
SMILESCCCCCC/C=C/[C@@H]1C(C)C/C(CCCCC(=O)OC)=C\CC[C@H]1O
InChIInChI=1S/C23H40O3/c1-4-5-6-7-8-9-15-21-19(2)18-20(14-12-16-22(21)24)13-10-11-17-23(25)26-3/h9,14-15,19,21-22,24H,4-8,10-13,16-18H2,1-3H3/b15-9+,20-14-/t19?,21-,22-/m1/s1
InChIKeyOVIHXZWMMFNLNT-JOQMYLMNSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
CID 123504453
methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
CID 77365865
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate?
The IUPAC name of methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate (CID 90137232) is methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate?
The canonical SMILES for methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate is CCCCCC/C=C/[C@@H]1C(C)C/C(CCCCC(=O)OC)=C\CC[C@H]1O.
What is the InChIKey of methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate?
The InChIKey is OVIHXZWMMFNLNT-JOQMYLMNSA-N. The full InChI is InChI=1S/C23H40O3/c1-4-5-6-7-8-9-15-21-19(2)18-20(14-12-16-22(21)24)13-10-11-17-23(25)26-3/h9,14-15,19,21-22,24H,4-8,10-13,16-18H2,1-3H3/b15-9+,20-14-/t19?,21-,22-/m1/s1.
What are the key properties of methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate?
methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate has a molecular weight of 364.57 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate is sourced from PubChem (CID 90137232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).