3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol

C14H21ClO3 — CID 129084836

IUPAC3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol
SMILESCCC(O)(CC)OC(CO)Cc1ccccc1Cl
InChIInChI=1S/C14H21ClO3/c1-3-14(17,4-2)18-12(10-16)9-11-7-5-6-8-13(11)15/h5-8,12,16-17H,3-4,9-10H2,1-2H3
InChIKeyYMVCMZSJVORPMN-UHFFFAOYSA-N
MW272.77 g/mol
LogP2.77
Rot. Bonds7

About 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol

3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol (PubChem CID 129084836) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol
PubChem CID129084836
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol
SMILESCCC(O)(CC)OC(CO)Cc1ccccc1Cl
InChIInChI=1S/C14H21ClO3/c1-3-14(17,4-2)18-12(10-16)9-11-7-5-6-8-13(11)15/h5-8,12,16-17H,3-4,9-10H2,1-2H3
InChIKeyYMVCMZSJVORPMN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butan-1-ol
CID 144861800
1-(2-chlorophenyl)-3-methoxy-3-methylpentan-2-ol
CID 116751904
1-chloro-2-[2-[2-[2-[1-(2-chlorophenyl)-3-methoxypropan-2-yl]oxyethoxy]ethoxy]-3-methoxypropyl]benzene
CID 142784737
2-[(2-chlorophenyl)methyl]-5-methoxy-3-methylpentan-1-ol
CID 116500248
(2-chlorophenyl)-dideuteriomethanol
CID 142596700
3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol
CID 163660094
1-chloro-2-(2,3-dimethylbutyl)benzene
CID 123440272
4-(2-chlorophenyl)-3-hydroxy-2,2-dimethylbutanamide
CID 90691212
1-[1-chloro-2-(2-chlorophenyl)ethyl]-3,5-dimethoxybenzene
CID 63519326
2-(3-hydroxy-2-methoxypropyl)phenol
CID 105440000
3-(2-chlorophenyl)-1,1,1-trifluoro-N-methylpropan-2-amine
CID 66467241
2-[(2-chlorophenyl)methyl]-4-(2-methylpropoxy)butan-1-ol
CID 106459475

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol?
The IUPAC name of 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol (CID 129084836) is 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol.
What is the SMILES notation for 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol?
The canonical SMILES for 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol is CCC(O)(CC)OC(CO)Cc1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol?
The InChIKey is YMVCMZSJVORPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-3-14(17,4-2)18-12(10-16)9-11-7-5-6-8-13(11)15/h5-8,12,16-17H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol?
3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol 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 3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol is sourced from PubChem (CID 129084836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).