ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate

C18H25ClO2 — CID 160888862

IUPACethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate
SMILESCCOC(=O)C(C)(C)C(CC)CC=Cc1ccccc1Cl
InChIInChI=1S/C18H25ClO2/c1-5-15(18(3,4)17(20)21-6-2)12-9-11-14-10-7-8-13-16(14)19/h7-11,13,15H,5-6,12H2,1-4H3
InChIKeySNZNHVVCPBRQLH-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.36
Rot. Bonds7

About ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate

ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate (PubChem CID 160888862) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate
PubChem CID160888862
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Nameethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate
SMILESCCOC(=O)C(C)(C)C(CC)CC=Cc1ccccc1Cl
InChIInChI=1S/C18H25ClO2/c1-5-15(18(3,4)17(20)21-6-2)12-9-11-14-10-7-8-13-16(14)19/h7-11,13,15H,5-6,12H2,1-4H3
InChIKeySNZNHVVCPBRQLH-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate (CID 160888862) is ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate is CCOC(=O)C(C)(C)C(CC)CC=Cc1ccccc1Cl.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate?
The InChIKey is SNZNHVVCPBRQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-5-15(18(3,4)17(20)21-6-2)12-9-11-14-10-7-8-13-16(14)19/h7-11,13,15H,5-6,12H2,1-4H3.
What are the key properties of ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate?
ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate has a molecular weight of 308.85 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-3-ethyl-2,2-dimethylhex-5-enoate is sourced from PubChem (CID 160888862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).