(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid

C21H30O3 — CID 67708708

IUPAC(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
SMILESCCCCC/C=C\CC(O)c1ccccc1/C=C\CCCC(=O)O
InChIInChI=1S/C21H30O3/c1-2-3-4-5-6-9-16-20(22)19-15-12-11-14-18(19)13-8-7-10-17-21(23)24/h6,8-9,11-15,20,22H,2-5,7,10,16-17H2,1H3,(H,23,24)/b9-6-,13-8-
InChIKeyHXMPTUPUMIUNOD-BCLFSJFSSA-N
MW330.47 g/mol
LogP5.51
Rot. Bonds12

About (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid

(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid (PubChem CID 67708708) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
PubChem CID67708708
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
SMILESCCCCC/C=C\CC(O)c1ccccc1/C=C\CCCC(=O)O
InChIInChI=1S/C21H30O3/c1-2-3-4-5-6-9-16-20(22)19-15-12-11-14-18(19)13-8-7-10-17-21(23)24/h6,8-9,11-15,20,22H,2-5,7,10,16-17H2,1H3,(H,23,24)/b9-6-,13-8-
InChIKeyHXMPTUPUMIUNOD-BCLFSJFSSA-N
XLogP5.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
CID 14097583
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(E)-6-(2-nonylphenyl)hex-5-enoic acid
CID 21273106
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
CID 5283144
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid
CID 12971727
(Z)-octadec-9-enoic acid;styrene
CID 169085427
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid (CID 67708708) is (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid is CCCCC/C=C\CC(O)c1ccccc1/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid?
The InChIKey is HXMPTUPUMIUNOD-BCLFSJFSSA-N. The full InChI is InChI=1S/C21H30O3/c1-2-3-4-5-6-9-16-20(22)19-15-12-11-14-18(19)13-8-7-10-17-21(23)24/h6,8-9,11-15,20,22H,2-5,7,10,16-17H2,1H3,(H,23,24)/b9-6-,13-8-.
What are the key properties of (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid?
(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid has a molecular weight of 330.47 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid is sourced from PubChem (CID 67708708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).