methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate

C24H38O4 — CID 134358325

IUPACmethyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate
SMILESCCCCC[C@@H](O)C/C=C/C1=C/C(=C\C=C\[C@@H](O)CCCC(=O)OC)CCC1
InChIInChI=1S/C24H38O4/c1-3-4-5-14-22(25)15-7-12-20-10-6-11-21(19-20)13-8-16-23(26)17-9-18-24(27)28-2/h7-8,12-13,16,19,22-23,25-26H,3-6,9-11,14-15,17-18H2,1-2H3/b12-7+,16-8+,21-13-/t22-,23-/m1/s1
InChIKeyCCGLKZMUWHMKCS-RAOMJZPOSA-N
MW390.56 g/mol
LogP5.17
Rot. Bonds13

About methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate

methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate (PubChem CID 134358325) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate
PubChem CID134358325
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate
SMILESCCCCC[C@@H](O)C/C=C/C1=C/C(=C\C=C\[C@@H](O)CCCC(=O)OC)CCC1
InChIInChI=1S/C24H38O4/c1-3-4-5-14-22(25)15-7-12-20-10-6-11-21(19-20)13-8-16-23(26)17-9-18-24(27)28-2/h7-8,12-13,16,19,22-23,25-26H,3-6,9-11,14-15,17-18H2,1-2H3/b12-7+,16-8+,21-13-/t22-,23-/m1/s1
InChIKeyCCGLKZMUWHMKCS-RAOMJZPOSA-N
XLogP5.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate
CID 91221953
methyl (E,5S,6R,9Z)-5,6-dihydroxy-9-[3-[(E,3R)-3-hydroxyoct-1-enyl]cyclohex-2-en-1-ylidene]non-7-enoate
CID 10136048
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
CID 175883907
CID 175883907
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate?
The IUPAC name of methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate (CID 134358325) is methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate.
What is the SMILES notation for methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate?
The canonical SMILES for methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate is CCCCC[C@@H](O)C/C=C/C1=C/C(=C\C=C\[C@@H](O)CCCC(=O)OC)CCC1.
What is the InChIKey of methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate?
The InChIKey is CCGLKZMUWHMKCS-RAOMJZPOSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-4-5-14-22(25)15-7-12-20-10-6-11-21(19-20)13-8-16-23(26)17-9-18-24(27)28-2/h7-8,12-13,16,19,22-23,25-26H,3-6,9-11,14-15,17-18H2,1-2H3/b12-7+,16-8+,21-13-/t22-,23-/m1/s1.
What are the key properties of methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate?
methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate has a molecular weight of 390.56 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate is sourced from PubChem (CID 134358325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).