ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate

C17H23ClO3 — CID 139655919

IUPACethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate
SMILESCCOC(=O)COCCCCCC=Cc1cccc(Cl)c1
InChIInChI=1S/C17H23ClO3/c1-2-21-17(19)14-20-12-7-5-3-4-6-9-15-10-8-11-16(18)13-15/h6,8-11,13H,2-5,7,12,14H2,1H3
InChIKeySLQQEWGTYQYCOE-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.49
Rot. Bonds10

About ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate

ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate (PubChem CID 139655919) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate
PubChem CID139655919
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Nameethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate
SMILESCCOC(=O)COCCCCCC=Cc1cccc(Cl)c1
InChIInChI=1S/C17H23ClO3/c1-2-21-17(19)14-20-12-7-5-3-4-6-9-15-10-8-11-16(18)13-15/h6,8-11,13H,2-5,7,12,14H2,1H3
InChIKeySLQQEWGTYQYCOE-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
CID 139655818
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
ethane;1-[(E)-7-methoxyhept-1-enyl]-3-methylbenzene
CID 143806753
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
ethyl 2-[2-[1-(3-chlorophenyl)ethylamino]ethoxy]acetate
CID 103242496
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate?
The IUPAC name of ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate (CID 139655919) is ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate.
What is the SMILES notation for ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate?
The canonical SMILES for ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate is CCOC(=O)COCCCCCC=Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate?
The InChIKey is SLQQEWGTYQYCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-2-21-17(19)14-20-12-7-5-3-4-6-9-15-10-8-11-16(18)13-15/h6,8-11,13H,2-5,7,12,14H2,1H3.
What are the key properties of ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate?
ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate has a molecular weight of 310.82 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate is sourced from PubChem (CID 139655919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).