1-(2,3-dichlorophenyl)heptan-2-ol

C13H18Cl2O — CID 107307492

IUPAC1-(2,3-dichlorophenyl)heptan-2-ol
SMILESCCCCCC(O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H18Cl2O/c1-2-3-4-7-11(16)9-10-6-5-8-12(14)13(10)15/h5-6,8,11,16H,2-4,7,9H2,1H3
InChIKeyXTCYPIREOOHWEG-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.48
Rot. Bonds6

About 1-(2,3-dichlorophenyl)heptan-2-ol

1-(2,3-dichlorophenyl)heptan-2-ol (PubChem CID 107307492) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)heptan-2-ol.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)heptan-2-ol
PubChem CID107307492
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name1-(2,3-dichlorophenyl)heptan-2-ol
SMILESCCCCCC(O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H18Cl2O/c1-2-3-4-7-11(16)9-10-6-5-8-12(14)13(10)15/h5-6,8,11,16H,2-4,7,9H2,1H3
InChIKeyXTCYPIREOOHWEG-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 82803298
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CID 107308307
1-(2,3-dichlorophenyl)undecan-2-ylhydrazine
CID 107312866
1-(2,3-dichlorophenyl)-3-methylsulfanylpropan-2-ol
CID 107308125
1-(2,3-dichlorophenyl)-4-methylhexan-2-ol
CID 107312463
1-naphthalen-1-ylnonan-2-ol
CID 19902465
1-(2,3-dichlorophenyl)-3-(methylamino)propan-2-ol
CID 82290486
1-(2,3-difluorophenyl)dodecan-2-ol
CID 115789113
1-(2-fluorophenyl)octan-2-ol
CID 62606363
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
1-(2,3-dichlorophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 107312517

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)heptan-2-ol?
The IUPAC name of 1-(2,3-dichlorophenyl)heptan-2-ol (CID 107307492) is 1-(2,3-dichlorophenyl)heptan-2-ol.
What is the SMILES notation for 1-(2,3-dichlorophenyl)heptan-2-ol?
The canonical SMILES for 1-(2,3-dichlorophenyl)heptan-2-ol is CCCCCC(O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)heptan-2-ol?
The InChIKey is XTCYPIREOOHWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-2-3-4-7-11(16)9-10-6-5-8-12(14)13(10)15/h5-6,8,11,16H,2-4,7,9H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)heptan-2-ol?
1-(2,3-dichlorophenyl)heptan-2-ol has a molecular weight of 261.19 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)heptan-2-ol is sourced from PubChem (CID 107307492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).