tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate

C14H24Cl2O2 — CID 10447192

IUPACtert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\C(CCCCl)CCCCl
InChIInChI=1S/C14H24Cl2O2/c1-14(2,3)18-13(17)9-8-12(6-4-10-15)7-5-11-16/h8-9,12H,4-7,10-11H2,1-3H3/b9-8-
InChIKeyLVVNRNICUFJEJG-HJWRWDBZSA-N
MW295.25 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate

tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate (PubChem CID 10447192) has the molecular formula C14H24Cl2O2 and a molecular weight of 295.25 g/mol. Its IUPAC name is tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
PubChem CID10447192
Molecular FormulaC14H24Cl2O2
Molecular Weight295.25 g/mol
Exact Mass294.12
IUPAC Nametert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\C(CCCCl)CCCCl
InChIInChI=1S/C14H24Cl2O2/c1-14(2,3)18-13(17)9-8-12(6-4-10-15)7-5-11-16/h8-9,12H,4-7,10-11H2,1-3H3/b9-8-
InChIKeyLVVNRNICUFJEJG-HJWRWDBZSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-6-(2-chloro-2-fluorocyclopropyl)hex-2-enoate
CID 177918838
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
CID 142038410
Tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate
CID 10335477
ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate
CID 10339166
ditert-butyl (E)-6-(3-chloropropyl)non-2-en-7-ynedioate
CID 10474351
ethyl (E)-4-(3-chloropropyl)-7-iodohept-2-enoate
CID 10808362
2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
CID 10954310
tert-butyl (E)-6-chlorohex-2-enoate
CID 10987389
5-(3-Chloropropyl)-5-methylfuran-2-one
CID 10997553
2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
CID 11062914
5-(3-Chloropropyl)-4,5-dimethylfuran-2-one
CID 11116811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate?
The IUPAC name of tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate (CID 10447192) is tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate.
What is the SMILES notation for tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate?
The canonical SMILES for tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate is CC(C)(C)OC(=O)/C=C\C(CCCCl)CCCCl.
What is the InChIKey of tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate?
The InChIKey is LVVNRNICUFJEJG-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H24Cl2O2/c1-14(2,3)18-13(17)9-8-12(6-4-10-15)7-5-11-16/h8-9,12H,4-7,10-11H2,1-3H3/b9-8-.
What are the key properties of tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate?
tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate has a molecular weight of 295.25 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate is sourced from PubChem (CID 10447192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).