1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol

C10H14Cl2O — CID 68824656

IUPAC1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol
SMILESCCC(O)CC1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C10H14Cl2O/c1-2-9(13)7-10(12)5-3-8(11)4-6-10/h3-5,9,13H,2,6-7H2,1H3
InChIKeyDIPBOUCHGFINAT-UHFFFAOYSA-N
MW221.13 g/mol
LogP3.21
Rot. Bonds3

About 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol

1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol (PubChem CID 68824656) has the molecular formula C10H14Cl2O and a molecular weight of 221.13 g/mol. Its IUPAC name is 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol
PubChem CID68824656
Molecular FormulaC10H14Cl2O
Molecular Weight221.13 g/mol
Exact Mass220.04
IUPAC Name1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol
SMILESCCC(O)CC1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C10H14Cl2O/c1-2-9(13)7-10(12)5-3-8(11)4-6-10/h3-5,9,13H,2,6-7H2,1H3
InChIKeyDIPBOUCHGFINAT-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The IUPAC name of 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol (CID 68824656) is 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol.
What is the SMILES notation for 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The canonical SMILES for 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol is CCC(O)CC1(Cl)C=CC(Cl)=CC1.
What is the InChIKey of 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The InChIKey is DIPBOUCHGFINAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2O/c1-2-9(13)7-10(12)5-3-8(11)4-6-10/h3-5,9,13H,2,6-7H2,1H3.
What are the key properties of 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol has a molecular weight of 221.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dichlorocyclohexa-2,4-dien-1-yl)butan-2-ol is sourced from PubChem (CID 68824656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).