1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol

C13H18Cl2O2 — CID 103459672

IUPAC1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2O2/c1-3-8(4-2)12(16)13(17)9-5-6-10(14)11(15)7-9/h5-8,12-13,16-17H,3-4H2,1-2H3
InChIKeyDXOMDFGJNLNPCI-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.82
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol

1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol (PubChem CID 103459672) has the molecular formula C13H18Cl2O2 and a molecular weight of 277.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol
PubChem CID103459672
Molecular FormulaC13H18Cl2O2
Molecular Weight277.19 g/mol
Exact Mass276.07
IUPAC Name1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2O2/c1-3-8(4-2)12(16)13(17)9-5-6-10(14)11(15)7-9/h5-8,12-13,16-17H,3-4H2,1-2H3
InChIKeyDXOMDFGJNLNPCI-UHFFFAOYSA-N
XLogP3.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
1,2-dichloro-4-(1-chloro-2-ethylbutyl)benzene
CID 63436363
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
2-(3,4-dichlorophenyl)-3-methylbutan-1-ol
CID 82082656
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol (CID 103459672) is 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol is CCC(CC)C(O)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol?
The InChIKey is DXOMDFGJNLNPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O2/c1-3-8(4-2)12(16)13(17)9-5-6-10(14)11(15)7-9/h5-8,12-13,16-17H,3-4H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol?
1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol has a molecular weight of 277.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol is sourced from PubChem (CID 103459672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).