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

C17H24O4 — CID 122659985

IUPAC(E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
SMILESCC(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+
InChIKeyTVXRLKRGDWQGQV-XVNBXDOJSA-N
MW292.38 g/mol
LogP3.40
Rot. Bonds9

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

(E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one (PubChem CID 122659985) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one.

Molecular Properties

Compound Name(E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
PubChem CID122659985
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
SMILESCC(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+
InChIKeyTVXRLKRGDWQGQV-XVNBXDOJSA-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

2,10-dihydroxyundecan-6-one
CID 56979503
5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol
CID 57121444
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid
CID 146018246
5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol
CID 156581418
8-hydroxy-2-methylnonan-4-one
CID 57006312
ethane;(E,2R)-6-(3-methylphenyl)hex-5-en-2-ol
CID 143867256
11-hydroxydodec-6-enoic acid
CID 123616769
5-[4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyridin-2-one
CID 19352656
(E)-7-[4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70264367

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
The IUPAC name of (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one (CID 122659985) is (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one.
What is the SMILES notation for (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
The canonical SMILES for (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one is CC(O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1.
What is the InChIKey of (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
The InChIKey is TVXRLKRGDWQGQV-XVNBXDOJSA-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+.
What are the key properties of (E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one?
(E)-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)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one is sourced from PubChem (CID 122659985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).