1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol

C12H18O3 — CID 163610309

IUPAC1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol
SMILESC=CC1=CC(OC(C)O)C(OCC)C=C1
InChIInChI=1S/C12H18O3/c1-4-10-6-7-11(14-5-2)12(8-10)15-9(3)13/h4,6-9,11-13H,1,5H2,2-3H3
InChIKeyHFICLTIAKFBDTI-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds5

About 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol

1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol (PubChem CID 163610309) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol.

Molecular Properties

Compound Name1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol
PubChem CID163610309
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol
SMILESC=CC1=CC(OC(C)O)C(OCC)C=C1
InChIInChI=1S/C12H18O3/c1-4-10-6-7-11(14-5-2)12(8-10)15-9(3)13/h4,6-9,11-13H,1,5H2,2-3H3
InChIKeyHFICLTIAKFBDTI-UHFFFAOYSA-N
XLogP1.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol?
The IUPAC name of 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol (CID 163610309) is 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol.
What is the SMILES notation for 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol?
The canonical SMILES for 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol is C=CC1=CC(OC(C)O)C(OCC)C=C1.
What is the InChIKey of 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol?
The InChIKey is HFICLTIAKFBDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-10-6-7-11(14-5-2)12(8-10)15-9(3)13/h4,6-9,11-13H,1,5H2,2-3H3.
What are the key properties of 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol?
1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol has a molecular weight of 210.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-6-ethoxycyclohexa-2,4-dien-1-yl)oxyethanol is sourced from PubChem (CID 163610309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).