(E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one

C17H24O4 — CID 101224147

IUPAC(E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
SMILESC[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1
InChIKeyTVXRLKRGDWQGQV-MXPWBENCSA-N
MW292.38 g/mol
LogP3.40
Rot. Bonds9

About (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one

(E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one (PubChem CID 101224147) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one.

Molecular Properties

Compound Name(E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
PubChem CID101224147
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
SMILESC[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1
InChIKeyTVXRLKRGDWQGQV-MXPWBENCSA-N
XLogP3.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-((8Z,11Z)-Pentadeca-8,11,14-trien-1-yl)benzene-1,3-diol
CID 13259919
Bilobol
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5-(8Z,11Z)-8,11-Pentadecadien-1-yl-1,3-benzenediol
CID 11702450
1,3-Benzenediol, 5-(8,11,14-heptadecatrienyl)-, (Z,Z,Z)-
CID 6440713
5-(Z-heptadec-8-enyl) resorcinol
CID 14235910
5-((8Z,11Z)-heptadeca-8,11-dien-1-yl)resorcinol
CID 14235913
5-(8-Pentadecenyl)-1,3-benzenediol
CID 6916254
Climacostol
CID 10704873
Methyl 3,5-dihydroxyphenylacetate
CID 579787
Irisresorcinol
CID 13845892
5-(11S-hydroxy-8Z-heptadecenyl) resorcinol
CID 23626633
(Z,Z)-5-(trideca-4,7-dienyl)resorcinol
CID 643751

Frequently Asked Questions

What is the IUPAC name of (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
The IUPAC name of (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one (CID 101224147) is (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one.
What is the SMILES notation for (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
The canonical SMILES for (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one is C[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1.
What is the InChIKey of (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
The InChIKey is TVXRLKRGDWQGQV-MXPWBENCSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1.
What are the key properties of (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
(E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one has a molecular weight of 292.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one is sourced from PubChem (CID 101224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).