[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate

C17H27IO2 — CID 134953659

IUPAC[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate
SMILESCC[C@H](C)CCCCC(=O)O[C@H]1C=CC[C@@H](/C=C\I)C1
InChIInChI=1S/C17H27IO2/c1-3-14(2)7-4-5-10-17(19)20-16-9-6-8-15(13-16)11-12-18/h6,9,11-12,14-16H,3-5,7-8,10,13H2,1-2H3/b12-11-/t14-,15-,16-/m0/s1
InChIKeyASAMSZVWDBMHDC-CUIUTGPMSA-N
MW390.31 g/mol
LogP5.42
Rot. Bonds8

About [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate

[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate (PubChem CID 134953659) has the molecular formula C17H27IO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate.

Molecular Properties

Compound Name[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate
PubChem CID134953659
Molecular FormulaC17H27IO2
Molecular Weight390.31 g/mol
Exact Mass390.11
IUPAC Name[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate
SMILESCC[C@H](C)CCCCC(=O)O[C@H]1C=CC[C@@H](/C=C\I)C1
InChIInChI=1S/C17H27IO2/c1-3-14(2)7-4-5-10-17(19)20-16-9-6-8-15(13-16)11-12-18/h6,9,11-12,14-16H,3-5,7-8,10,13H2,1-2H3/b12-11-/t14-,15-,16-/m0/s1
InChIKeyASAMSZVWDBMHDC-CUIUTGPMSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate with MolForge

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Related Compounds

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MKN-003a
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CID 24837746
Carvyl palmitate
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Phytyl oleate
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Phytyl myristate
CID 14486554
Phytyl decanoate
CID 140471960
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
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4-Methyl-3-heptyl linoleate
CID 56936029
[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
CID 163010838
Phytyl stearate
CID 14486562
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 99646783

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate?
The IUPAC name of [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate (CID 134953659) is [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate.
What is the SMILES notation for [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate?
The canonical SMILES for [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate is CC[C@H](C)CCCCC(=O)O[C@H]1C=CC[C@@H](/C=C\I)C1.
What is the InChIKey of [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate?
The InChIKey is ASAMSZVWDBMHDC-CUIUTGPMSA-N. The full InChI is InChI=1S/C17H27IO2/c1-3-14(2)7-4-5-10-17(19)20-16-9-6-8-15(13-16)11-12-18/h6,9,11-12,14-16H,3-5,7-8,10,13H2,1-2H3/b12-11-/t14-,15-,16-/m0/s1.
What are the key properties of [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate?
[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate has a molecular weight of 390.31 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate is sourced from PubChem (CID 134953659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).