ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate

C22H35ClO2 — CID 54546229

IUPACethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate
SMILESCCOC(=O)C(=CC=C(C)CCC=C(C)CCC=C(C)CCl)C(C)C
InChIInChI=1S/C22H35ClO2/c1-7-25-22(24)21(17(2)3)15-14-19(5)12-8-10-18(4)11-9-13-20(6)16-23/h10,13-15,17H,7-9,11-12,16H2,1-6H3
InChIKeyZGSASQWVOWGAES-UHFFFAOYSA-N
MW366.97 g/mol
LogP6.77
Rot. Bonds11

About ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate

ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate (PubChem CID 54546229) has the molecular formula C22H35ClO2 and a molecular weight of 366.97 g/mol. Its IUPAC name is ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate.

Molecular Properties

Compound Nameethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate
PubChem CID54546229
Molecular FormulaC22H35ClO2
Molecular Weight366.97 g/mol
Exact Mass366.23
IUPAC Nameethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate
SMILESCCOC(=O)C(=CC=C(C)CCC=C(C)CCC=C(C)CCl)C(C)C
InChIInChI=1S/C22H35ClO2/c1-7-25-22(24)21(17(2)3)15-14-19(5)12-8-10-18(4)11-9-13-20(6)16-23/h10,13-15,17H,7-9,11-12,16H2,1-6H3
InChIKeyZGSASQWVOWGAES-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.97
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate?
The IUPAC name of ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate (CID 54546229) is ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate.
What is the SMILES notation for ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate?
The canonical SMILES for ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate is CCOC(=O)C(=CC=C(C)CCC=C(C)CCC=C(C)CCl)C(C)C.
What is the InChIKey of ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate?
The InChIKey is ZGSASQWVOWGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO2/c1-7-25-22(24)21(17(2)3)15-14-19(5)12-8-10-18(4)11-9-13-20(6)16-23/h10,13-15,17H,7-9,11-12,16H2,1-6H3.
What are the key properties of ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate?
ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate has a molecular weight of 366.97 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate is sourced from PubChem (CID 54546229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).