ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal

C14H20O5 — CID 175447962

IUPACethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
SMILESO=CCCCCC(=O)c1ccc(O)cc1.OCCO
InChIInChI=1S/C12H14O3.C2H6O2/c13-9-3-1-2-4-12(15)10-5-7-11(14)8-6-10;3-1-2-4/h5-9,14H,1-4H2;3-4H,1-2H2
InChIKeyJRCQQTONVLULAB-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.31
Rot. Bonds7

About ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal

ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal (PubChem CID 175447962) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal.

Molecular Properties

Compound Nameethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
PubChem CID175447962
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
SMILESO=CCCCCC(=O)c1ccc(O)cc1.OCCO
InChIInChI=1S/C12H14O3.C2H6O2/c13-9-3-1-2-4-12(15)10-5-7-11(14)8-6-10;3-1-2-4/h5-9,14H,1-4H2;3-4H,1-2H2
InChIKeyJRCQQTONVLULAB-UHFFFAOYSA-N
XLogP1.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2-hydroxyethoxy)phenyl]-6-oxohexanal
CID 143935071
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
6-(6-methoxy-3-pyridinyl)-6-oxohexanal
CID 130369163
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561
3-hydroxy-1-[4-(3-hydroxypropanoyl)phenyl]propan-1-one
CID 168820225
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal?
The IUPAC name of ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal (CID 175447962) is ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal.
What is the SMILES notation for ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal?
The canonical SMILES for ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal is O=CCCCCC(=O)c1ccc(O)cc1.OCCO.
What is the InChIKey of ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal?
The InChIKey is JRCQQTONVLULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C2H6O2/c13-9-3-1-2-4-12(15)10-5-7-11(14)8-6-10;3-1-2-4/h5-9,14H,1-4H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal?
ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal has a molecular weight of 268.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal is sourced from PubChem (CID 175447962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).