tert-butyl (E)-6-chlorohex-2-enoate

C10H17ClO2 — CID 10987389

IUPACtert-butyl (E)-6-chlorohex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCCl
InChIInChI=1S/C10H17ClO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyMFNPARNRVLVEJG-FNORWQNLSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl (E)-6-chlorohex-2-enoate

tert-butyl (E)-6-chlorohex-2-enoate (PubChem CID 10987389) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is tert-butyl (E)-6-chlorohex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-chlorohex-2-enoate
PubChem CID10987389
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Nametert-butyl (E)-6-chlorohex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCCl
InChIInChI=1S/C10H17ClO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyMFNPARNRVLVEJG-FNORWQNLSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.90
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-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (2E,4E)-8-chloro-2,4-octadienoate
CID 24973532
t-butyl(E)-2,6-heptadienoate
CID 10986921
2-Hexenoic acid tert-butyl ester
CID 11159574
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
tert-Butyl hex-2-enoate
CID 71354133
methyl (E)-6-chlorohex-2-enoate
CID 12741274
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
6-Chloro-2-hexenoic acid methyl ester
CID 85444077
Ethyl 7-chlorohept-2-enoate
CID 11469562
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
tert-butyl (Z)-6-chloro-6-(2,2,2-trifluoroacetyl)oxyhex-2-enoate
CID 9839942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-chlorohex-2-enoate?
The IUPAC name of tert-butyl (E)-6-chlorohex-2-enoate (CID 10987389) is tert-butyl (E)-6-chlorohex-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-chlorohex-2-enoate?
The canonical SMILES for tert-butyl (E)-6-chlorohex-2-enoate is CC(C)(C)OC(=O)/C=C/CCCCl.
What is the InChIKey of tert-butyl (E)-6-chlorohex-2-enoate?
The InChIKey is MFNPARNRVLVEJG-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-6-chlorohex-2-enoate?
tert-butyl (E)-6-chlorohex-2-enoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-chlorohex-2-enoate is sourced from PubChem (CID 10987389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).