1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol

C14H21ClO3 — CID 70569257

IUPAC1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
SMILESCC(C)(O)CCC(O)COCc1ccccc1Cl
InChIInChI=1S/C14H21ClO3/c1-14(2,17)8-7-12(16)10-18-9-11-5-3-4-6-13(11)15/h3-6,12,16-17H,7-10H2,1-2H3
InChIKeyUUUQGBSKSAJKRE-UHFFFAOYSA-N
MW272.77 g/mol
LogP2.77
Rot. Bonds7

About 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol

1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol (PubChem CID 70569257) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
PubChem CID70569257
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
SMILESCC(C)(O)CCC(O)COCc1ccccc1Cl
InChIInChI=1S/C14H21ClO3/c1-14(2,17)8-7-12(16)10-18-9-11-5-3-4-6-13(11)15/h3-6,12,16-17H,7-10H2,1-2H3
InChIKeyUUUQGBSKSAJKRE-UHFFFAOYSA-N
XLogP2.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
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(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
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1-(butan-2-ylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 60633320
1-[(2-chlorophenyl)methoxy]-3-(5-methylhexylamino)propan-2-ol
CID 115325367
1-[(2-chlorophenyl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol?
The IUPAC name of 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol (CID 70569257) is 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol.
What is the SMILES notation for 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol?
The canonical SMILES for 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol is CC(C)(O)CCC(O)COCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol?
The InChIKey is UUUQGBSKSAJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-14(2,17)8-7-12(16)10-18-9-11-5-3-4-6-13(11)15/h3-6,12,16-17H,7-10H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol?
1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol has a molecular weight of 272.77 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol is sourced from PubChem (CID 70569257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).