(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid

C15H20Cl2O2 — CID 167155735

IUPAC(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cccc(C(CCCl)CCCl)c1)C(=O)O
InChIInChI=1S/C15H20Cl2O2/c1-11(15(18)19)9-12-3-2-4-14(10-12)13(5-7-16)6-8-17/h2-4,10-11,13H,5-9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyOOMDHDLQNUWTBE-NSHDSACASA-N
MW303.23 g/mol
LogP4.29
Rot. Bonds8

About (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid

(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid (PubChem CID 167155735) has the molecular formula C15H20Cl2O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid
PubChem CID167155735
Molecular FormulaC15H20Cl2O2
Molecular Weight303.23 g/mol
Exact Mass302.08
IUPAC Name(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cccc(C(CCCl)CCCl)c1)C(=O)O
InChIInChI=1S/C15H20Cl2O2/c1-11(15(18)19)9-12-3-2-4-14(10-12)13(5-7-16)6-8-17/h2-4,10-11,13H,5-9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyOOMDHDLQNUWTBE-NSHDSACASA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 54.29
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

3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
CID 70069669
2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
CID 68837599
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
CID 67530586
CID 67530586
2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid (CID 167155735) is (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid is C[C@@H](Cc1cccc(C(CCCl)CCCl)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is OOMDHDLQNUWTBE-NSHDSACASA-N. The full InChI is InChI=1S/C15H20Cl2O2/c1-11(15(18)19)9-12-3-2-4-14(10-12)13(5-7-16)6-8-17/h2-4,10-11,13H,5-9H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid?
(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 303.23 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 167155735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).