ethyl 3-chloro-6-methyl-3-phenylheptanoate

C16H23ClO2 — CID 57008076

IUPACethyl 3-chloro-6-methyl-3-phenylheptanoate
SMILESCCOC(=O)CC(Cl)(CCC(C)C)c1ccccc1
InChIInChI=1S/C16H23ClO2/c1-4-19-15(18)12-16(17,11-10-13(2)3)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3
InChIKeyJJSSNKXDMXNACV-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.51
Rot. Bonds7

About ethyl 3-chloro-6-methyl-3-phenylheptanoate

ethyl 3-chloro-6-methyl-3-phenylheptanoate (PubChem CID 57008076) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is ethyl 3-chloro-6-methyl-3-phenylheptanoate.

Molecular Properties

Compound Nameethyl 3-chloro-6-methyl-3-phenylheptanoate
PubChem CID57008076
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Nameethyl 3-chloro-6-methyl-3-phenylheptanoate
SMILESCCOC(=O)CC(Cl)(CCC(C)C)c1ccccc1
InChIInChI=1S/C16H23ClO2/c1-4-19-15(18)12-16(17,11-10-13(2)3)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3
InChIKeyJJSSNKXDMXNACV-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(dimethylamino)-5-methyl-3-phenylhexanoate
CID 64542234
ethyl 3-(ethylamino)-5-methyl-3-phenylhexanoate
CID 65233940
ethyl 5-[di(propan-2-yl)amino]-3,3-diphenylpentanoate
CID 10215894
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate
CID 11448350
ethyl 2-(methylamino)-2-phenyl-4-propan-2-yloxybutanoate
CID 116694178
dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
CID 118088374
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-6-methyl-3-phenylheptanoate?
The IUPAC name of ethyl 3-chloro-6-methyl-3-phenylheptanoate (CID 57008076) is ethyl 3-chloro-6-methyl-3-phenylheptanoate.
What is the SMILES notation for ethyl 3-chloro-6-methyl-3-phenylheptanoate?
The canonical SMILES for ethyl 3-chloro-6-methyl-3-phenylheptanoate is CCOC(=O)CC(Cl)(CCC(C)C)c1ccccc1.
What is the InChIKey of ethyl 3-chloro-6-methyl-3-phenylheptanoate?
The InChIKey is JJSSNKXDMXNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-4-19-15(18)12-16(17,11-10-13(2)3)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3.
What are the key properties of ethyl 3-chloro-6-methyl-3-phenylheptanoate?
ethyl 3-chloro-6-methyl-3-phenylheptanoate has a molecular weight of 282.81 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-6-methyl-3-phenylheptanoate is sourced from PubChem (CID 57008076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).