methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate

C14H19ClO3 — CID 10707211

IUPACmethyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
SMILESCCCCC(Cl)(C(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C14H19ClO3/c1-3-4-10-14(15,13(17)18-2)12(16)11-8-6-5-7-9-11/h5-9,12,16H,3-4,10H2,1-2H3
InChIKeyDPCUSHGQPCDJAS-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate

methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate (PubChem CID 10707211) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
PubChem CID10707211
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
SMILESCCCCC(Cl)(C(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C14H19ClO3/c1-3-4-10-14(15,13(17)18-2)12(16)11-8-6-5-7-9-11/h5-9,12,16H,3-4,10H2,1-2H3
InChIKeyDPCUSHGQPCDJAS-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-diethyl-2-[hydroxy(phenyl)methyl]hexanamide
CID 10638812
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate
CID 140785408
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-phenylheptanoate
CID 143443478
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl 2,2,3-trimethyl-4-phenylhexanoate
CID 155280423

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate?
The IUPAC name of methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate (CID 10707211) is methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate.
What is the SMILES notation for methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate?
The canonical SMILES for methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate is CCCCC(Cl)(C(=O)OC)C(O)c1ccccc1.
What is the InChIKey of methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate?
The InChIKey is DPCUSHGQPCDJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-3-4-10-14(15,13(17)18-2)12(16)11-8-6-5-7-9-11/h5-9,12,16H,3-4,10H2,1-2H3.
What are the key properties of methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate?
methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate has a molecular weight of 270.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate is sourced from PubChem (CID 10707211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).