ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)

C23H39O4Y3- — CID 157231846

IUPACethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)
SMILESC.CC.CCCCC[CH-]c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O.[Y].[Y].[Y]
InChIInChI=1S/C20H29O4.C2H6.CH4.3Y/c1-2-3-4-5-9-16-10-6-7-11-17(16)14-15-19(22)18(21)12-8-13-20(23)24;1-2;;;;/h6-7,9-11,14-15,18-19,21-22H,2-5,8,12-13H2,1H3,(H,23,24);1-2H3;1H4;;;/q-1;;;;;/b15-14+;;;;;/t18-,19+;;;;;/m0...../s1
InChIKeyKFGFIUKYEARCNM-URAIBUNASA-N
MW646.28 g/mol
LogP5.46
Rot. Bonds12

About ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)

ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium) (PubChem CID 157231846) has the molecular formula C23H39O4Y3- and a molecular weight of 646.28 g/mol. Its IUPAC name is ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium).

Molecular Properties

Compound Nameethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)
PubChem CID157231846
Molecular FormulaC23H39O4Y3-
Molecular Weight646.28 g/mol
Exact Mass646.00
IUPAC Nameethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)
SMILESC.CC.CCCCC[CH-]c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O.[Y].[Y].[Y]
InChIInChI=1S/C20H29O4.C2H6.CH4.3Y/c1-2-3-4-5-9-16-10-6-7-11-17(16)14-15-19(22)18(21)12-8-13-20(23)24;1-2;;;;/h6-7,9-11,14-15,18-19,21-22H,2-5,8,12-13H2,1H3,(H,23,24);1-2H3;1H4;;;/q-1;;;;;/b15-14+;;;;;/t18-,19+;;;;;/m0...../s1
InChIKeyKFGFIUKYEARCNM-URAIBUNASA-N
XLogP5.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal
CID 126603596
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol
CID 59263593
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
5-hydroxy-6-phenylselanylhexacosanoic acid
CID 88711579
5-hydroxy-5-[2-(5-hydroxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54544645
iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
CID 89085812
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
5,6-dihydroxyoctadecanoic acid
CID 5282926

Frequently Asked Questions

What is the IUPAC name of ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)?
The IUPAC name of ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium) (CID 157231846) is ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium).
What is the SMILES notation for ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)?
The canonical SMILES for ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium) is C.CC.CCCCC[CH-]c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O.[Y].[Y].[Y].
What is the InChIKey of ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)?
The InChIKey is KFGFIUKYEARCNM-URAIBUNASA-N. The full InChI is InChI=1S/C20H29O4.C2H6.CH4.3Y/c1-2-3-4-5-9-16-10-6-7-11-17(16)14-15-19(22)18(21)12-8-13-20(23)24;1-2;;;;/h6-7,9-11,14-15,18-19,21-22H,2-5,8,12-13H2,1H3,(H,23,24);1-2H3;1H4;;;/q-1;;;;;/b15-14+;;;;;/t18-,19+;;;;;/m0...../s1.
What are the key properties of ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)?
ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium) has a molecular weight of 646.28 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium) is sourced from PubChem (CID 157231846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).