6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one

C14H20O3 — CID 130376521

IUPAC6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one
SMILESC=CC(CCC(C)O)CC1C=CC(O)=CC1=O
InChIInChI=1S/C14H20O3/c1-3-11(5-4-10(2)15)8-12-6-7-13(16)9-14(12)17/h3,6-7,9-12,15-16H,1,4-5,8H2,2H3
InChIKeyNDFNEFXOEFFYQB-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.54
Rot. Bonds6

About 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one

6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one (PubChem CID 130376521) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one
PubChem CID130376521
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one
SMILESC=CC(CCC(C)O)CC1C=CC(O)=CC1=O
InChIInChI=1S/C14H20O3/c1-3-11(5-4-10(2)15)8-12-6-7-13(16)9-14(12)17/h3,6-7,9-12,15-16H,1,4-5,8H2,2H3
InChIKeyNDFNEFXOEFFYQB-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one (CID 130376521) is 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one is C=CC(CCC(C)O)CC1C=CC(O)=CC1=O.
What is the InChIKey of 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one?
The InChIKey is NDFNEFXOEFFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-11(5-4-10(2)15)8-12-6-7-13(16)9-14(12)17/h3,6-7,9-12,15-16H,1,4-5,8H2,2H3.
What are the key properties of 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one?
6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 130376521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).