1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol

C16H20Cl2O — CID 123879774

IUPAC1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
SMILESCCC(O)C(C1=CC=CC(Cl)C1)C1C=CC=C(Cl)C1
InChIInChI=1S/C16H20Cl2O/c1-2-15(19)16(11-5-3-7-13(17)9-11)12-6-4-8-14(18)10-12/h3-8,11,14-16,19H,2,9-10H2,1H3
InChIKeyIIYKSCDTGBTNKB-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.57
Rot. Bonds4

About 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol

1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol (PubChem CID 123879774) has the molecular formula C16H20Cl2O and a molecular weight of 299.24 g/mol. Its IUPAC name is 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
PubChem CID123879774
Molecular FormulaC16H20Cl2O
Molecular Weight299.24 g/mol
Exact Mass298.09
IUPAC Name1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
SMILESCCC(O)C(C1=CC=CC(Cl)C1)C1C=CC=C(Cl)C1
InChIInChI=1S/C16H20Cl2O/c1-2-15(19)16(11-5-3-7-13(17)9-11)12-6-4-8-14(18)10-12/h3-8,11,14-16,19H,2,9-10H2,1H3
InChIKeyIIYKSCDTGBTNKB-UHFFFAOYSA-N
XLogP4.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-chlorocyclohexa-1,3-diene
CID 18431471
1-tert-butyl-5-chlorocyclohexa-1,3-diene
CID 173042938
5-ethylcyclohexa-1,3-dien-1-ol
CID 154505680
(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one
CID 70944854
1-(2,6-dichlorophenyl)pentane-2,3-diol
CID 103454648
(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
CID 160883545
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
CID 143361604
(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
CID 11446645
5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-ol
CID 123299528
4,6-dichlorocyclohexa-1,3-dien-1-ol
CID 148627051
1-[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]ethanol
CID 106836700

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The IUPAC name of 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol (CID 123879774) is 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol.
What is the SMILES notation for 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The canonical SMILES for 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol is CCC(O)C(C1=CC=CC(Cl)C1)C1C=CC=C(Cl)C1.
What is the InChIKey of 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The InChIKey is IIYKSCDTGBTNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O/c1-2-15(19)16(11-5-3-7-13(17)9-11)12-6-4-8-14(18)10-12/h3-8,11,14-16,19H,2,9-10H2,1H3.
What are the key properties of 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol has a molecular weight of 299.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol is sourced from PubChem (CID 123879774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).