cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate

C29H42O3 — CID 11732881

IUPACcyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate
SMILESO=C(CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1CO1)OCC1=CCCCC1
InChIInChI=1S/C29H42O3/c30-29(32-25-27-21-17-16-18-22-27)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-28-26-31-28/h2-5,8-11,14,19,21,28H,1,6-7,12-13,15-18,20,22-26H2/b4-2+,5-3+,10-8+,11-9+,19-14+
InChIKeyAXQNBEJFXJLSOZ-QJADGRNXSA-N
MW438.65 g/mol
LogP7.72
Rot. Bonds17

About cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate

cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate (PubChem CID 11732881) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate.

Molecular Properties

Compound Namecyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate
PubChem CID11732881
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Namecyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate
SMILESO=C(CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1CO1)OCC1=CCCCC1
InChIInChI=1S/C29H42O3/c30-29(32-25-27-21-17-16-18-22-27)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-28-26-31-28/h2-5,8-11,14,19,21,28H,1,6-7,12-13,15-18,20,22-26H2/b4-2+,5-3+,10-8+,11-9+,19-14+
InChIKeyAXQNBEJFXJLSOZ-QJADGRNXSA-N
XLogP7.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 15024568
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate?
The IUPAC name of cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate (CID 11732881) is cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate.
What is the SMILES notation for cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate?
The canonical SMILES for cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate is O=C(CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1CO1)OCC1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate?
The InChIKey is AXQNBEJFXJLSOZ-QJADGRNXSA-N. The full InChI is InChI=1S/C29H42O3/c30-29(32-25-27-21-17-16-18-22-27)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-28-26-31-28/h2-5,8-11,14,19,21,28H,1,6-7,12-13,15-18,20,22-26H2/b4-2+,5-3+,10-8+,11-9+,19-14+.
What are the key properties of cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate?
cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate has a molecular weight of 438.65 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethyl (6E,9E,12E,15E,18E)-20-(oxiran-2-yl)icosa-6,9,12,15,18-pentaenoate is sourced from PubChem (CID 11732881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).