acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane

C27H36O4 — CID 157337788

IUPACacetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane
SMILESC#C.CC.O=C(O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\CC#CCCc1ccccc1
InChIInChI=1S/C23H28O4.C2H6.C2H2/c24-21(22(25)18-13-19-23(26)27)17-12-7-5-3-1-2-4-6-9-14-20-15-10-8-11-16-20;2*1-2/h1,3,5,7-8,10-12,15-17,21-22,24-25H,2,9,13-14,18-19H2,(H,26,27);1-2H3;1-2H/b3-1-,7-5+,17-12+;;/t21-,22+;;/m1../s1
InChIKeyBGASUBSNTRQNGJ-VQQVMLNSSA-N
MW424.58 g/mol
LogP4.93
Rot. Bonds11

About acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane

acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane (PubChem CID 157337788) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane.

Molecular Properties

Compound Nameacetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane
PubChem CID157337788
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Nameacetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane
SMILESC#C.CC.O=C(O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\CC#CCCc1ccccc1
InChIInChI=1S/C23H28O4.C2H6.C2H2/c24-21(22(25)18-13-19-23(26)27)17-12-7-5-3-1-2-4-6-9-14-20-15-10-8-11-16-20;2*1-2/h1,3,5,7-8,10-12,15-17,21-22,24-25H,2,9,13-14,18-19H2,(H,26,27);1-2H3;1-2H/b3-1-,7-5+,17-12+;;/t21-,22+;;/m1../s1
InChIKeyBGASUBSNTRQNGJ-VQQVMLNSSA-N
XLogP4.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6E,8E,10E,12E)-5,14,15-trihydroxy-17-phenylheptadeca-6,8,10,12-tetraenoic acid
CID 20588555
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
CID 89190263
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(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
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(5R,6R)-5-hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105333
5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid
CID 162821776
ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)
CID 157231846
(5Z,8Z,11Z,13E,15E,17R,18R)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid
CID 56848721

Frequently Asked Questions

What is the IUPAC name of acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane?
The IUPAC name of acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane (CID 157337788) is acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane.
What is the SMILES notation for acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane?
The canonical SMILES for acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane is C#C.CC.O=C(O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\CC#CCCc1ccccc1.
What is the InChIKey of acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane?
The InChIKey is BGASUBSNTRQNGJ-VQQVMLNSSA-N. The full InChI is InChI=1S/C23H28O4.C2H6.C2H2/c24-21(22(25)18-13-19-23(26)27)17-12-7-5-3-1-2-4-6-9-14-20-15-10-8-11-16-20;2*1-2/h1,3,5,7-8,10-12,15-17,21-22,24-25H,2,9,13-14,18-19H2,(H,26,27);1-2H3;1-2H/b3-1-,7-5+,17-12+;;/t21-,22+;;/m1../s1.
What are the key properties of acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane?
acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane has a molecular weight of 424.58 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(5S,6R,7E,9E,11Z)-5,6-dihydroxy-17-phenylheptadeca-7,9,11-trien-14-ynoic acid;ethane is sourced from PubChem (CID 157337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).