(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one

C21H32O4 — CID 11462190

IUPAC(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one
SMILESCCCCCCCCCC(=O)CC(O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,19,23-24H,3-10,16H2,1-2H3/b13-11+
InChIKeyINMBCKQUQPYDCU-ACCUITESSA-N
MW348.48 g/mol
LogP4.87
Rot. Bonds13

About (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one

(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one (PubChem CID 11462190) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one.

Molecular Properties

Compound Name(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one
PubChem CID11462190
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one
SMILESCCCCCCCCCC(=O)CC(O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,19,23-24H,3-10,16H2,1-2H3/b13-11+
InChIKeyINMBCKQUQPYDCU-ACCUITESSA-N
XLogP4.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diol
CID 11793638
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene
CID 175027137
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one?
The IUPAC name of (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one (CID 11462190) is (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one.
What is the SMILES notation for (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one?
The canonical SMILES for (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one is CCCCCCCCCC(=O)CC(O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one?
The InChIKey is INMBCKQUQPYDCU-ACCUITESSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,19,23-24H,3-10,16H2,1-2H3/b13-11+.
What are the key properties of (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one?
(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one has a molecular weight of 348.48 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one is sourced from PubChem (CID 11462190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).