2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol

C11H17ClO3 — CID 89166248

IUPAC2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol
SMILESCC1=C(OC(O)CCl)C(C)CC(CO)=C1
InChIInChI=1S/C11H17ClO3/c1-7-3-9(6-13)4-8(2)11(7)15-10(14)5-12/h3,8,10,13-14H,4-6H2,1-2H3
InChIKeyTWRIMCGPZYKPLB-UHFFFAOYSA-N
MW232.71 g/mol
LogP1.79
Rot. Bonds4

About 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol

2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol (PubChem CID 89166248) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol
PubChem CID89166248
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Name2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol
SMILESCC1=C(OC(O)CCl)C(C)CC(CO)=C1
InChIInChI=1S/C11H17ClO3/c1-7-3-9(6-13)4-8(2)11(7)15-10(14)5-12/h3,8,10,13-14H,4-6H2,1-2H3
InChIKeyTWRIMCGPZYKPLB-UHFFFAOYSA-N
XLogP1.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol?
The IUPAC name of 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol (CID 89166248) is 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol.
What is the SMILES notation for 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol?
The canonical SMILES for 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol is CC1=C(OC(O)CCl)C(C)CC(CO)=C1.
What is the InChIKey of 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol?
The InChIKey is TWRIMCGPZYKPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO3/c1-7-3-9(6-13)4-8(2)11(7)15-10(14)5-12/h3,8,10,13-14H,4-6H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol?
2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol has a molecular weight of 232.71 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(hydroxymethyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]oxyethanol is sourced from PubChem (CID 89166248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).