ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate

C17H31ClO2 — CID 6439788

IUPACethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC(C)CCCC(C)(C)Cl
InChIInChI=1S/C17H31ClO2/c1-6-20-16(19)13-15(3)10-7-9-14(2)11-8-12-17(4,5)18/h13-14H,6-12H2,1-5H3/b15-13+
InChIKeyFEJOHSNCEMCYCZ-FYWRMAATSA-N
MW302.89 g/mol
LogP5.49
Rot. Bonds10

About ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate

ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate (PubChem CID 6439788) has the molecular formula C17H31ClO2 and a molecular weight of 302.89 g/mol. Its IUPAC name is ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate
PubChem CID6439788
Molecular FormulaC17H31ClO2
Molecular Weight302.89 g/mol
Exact Mass302.20
IUPAC Nameethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC(C)CCCC(C)(C)Cl
InChIInChI=1S/C17H31ClO2/c1-6-20-16(19)13-15(3)10-7-9-14(2)11-8-12-17(4,5)18/h13-14H,6-12H2,1-5H3/b15-13+
InChIKeyFEJOHSNCEMCYCZ-FYWRMAATSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.89
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate?
The IUPAC name of ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate (CID 6439788) is ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate.
What is the SMILES notation for ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate?
The canonical SMILES for ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate is CCOC(=O)/C=C(\C)CCCC(C)CCCC(C)(C)Cl.
What is the InChIKey of ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate?
The InChIKey is FEJOHSNCEMCYCZ-FYWRMAATSA-N. The full InChI is InChI=1S/C17H31ClO2/c1-6-20-16(19)13-15(3)10-7-9-14(2)11-8-12-17(4,5)18/h13-14H,6-12H2,1-5H3/b15-13+.
What are the key properties of ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate?
ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate has a molecular weight of 302.89 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-11-chloro-3,7,11-trimethyldodec-2-enoate is sourced from PubChem (CID 6439788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).