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

C15H26Cl2O2 — CID 10335477

IUPACtert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCCCCl)CCCCCl
InChIInChI=1S/C15H26Cl2O2/c1-15(2,3)19-14(18)12-13(8-4-6-10-16)9-5-7-11-17/h12H,4-11H2,1-3H3
InChIKeyVCTGZUKTJNLWBZ-UHFFFAOYSA-N
MW309.28 g/mol
LogP5.07
Rot. Bonds9

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

tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate (PubChem CID 10335477) has the molecular formula C15H26Cl2O2 and a molecular weight of 309.28 g/mol. Its IUPAC name is tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate.

Molecular Properties

Compound Nametert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate
PubChem CID10335477
Molecular FormulaC15H26Cl2O2
Molecular Weight309.28 g/mol
Exact Mass308.13
IUPAC Nametert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCCCCl)CCCCCl
InChIInChI=1S/C15H26Cl2O2/c1-15(2,3)19-14(18)12-13(8-4-6-10-16)9-5-7-11-17/h12H,4-11H2,1-3H3
InChIKeyVCTGZUKTJNLWBZ-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
CID 11843211
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
tert-butyl (E)-3-methylnon-2-enoate
CID 14901967
4-(3-Chloropropyl)-5,6-dipropylpyran-2-one
CID 15892813
(E)-Ethyl 7-chloro-3-methylhept-2-enoate
CID 86619563
tert-butyl (Z)-5-chloro-3-methylpent-2-enoate
CID 88486909
Ethyl 7-chloro-3-methylhept-2-enoate
CID 90780035
Tert-butyl 2-(chloromethyl)hex-2-enoate
CID 140030654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate?
The IUPAC name of tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate (CID 10335477) is tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate.
What is the SMILES notation for tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate?
The canonical SMILES for tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate is CC(C)(C)OC(=O)C=C(CCCCCl)CCCCCl.
What is the InChIKey of tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate?
The InChIKey is VCTGZUKTJNLWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26Cl2O2/c1-15(2,3)19-14(18)12-13(8-4-6-10-16)9-5-7-11-17/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate?
tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate has a molecular weight of 309.28 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate is sourced from PubChem (CID 10335477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).