(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate

C16H19ClO2 — CID 170275246

IUPAC(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)Oc1ccccc1Cl
InChIInChI=1S/C16H19ClO2/c1-12(2)7-6-8-13(3)11-16(18)19-15-10-5-4-9-14(15)17/h4-5,7,9-11H,6,8H2,1-3H3/b13-11+
InChIKeySZJLNRUJAAUZRS-ACCUITESSA-N
MW278.78 g/mol
LogP4.94
Rot. Bonds5

About (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate

(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 170275246) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID170275246
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)Oc1ccccc1Cl
InChIInChI=1S/C16H19ClO2/c1-12(2)7-6-8-13(3)11-16(18)19-15-10-5-4-9-14(15)17/h4-5,7,9-11H,6,8H2,1-3H3/b13-11+
InChIKeySZJLNRUJAAUZRS-ACCUITESSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-chlorophenyl) 2-methylbut-2-enedioate
CID 54358019
(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275266
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 139790238
(2-chlorophenyl) 2-methoxyacetate
CID 542147
nitroso 3,7-dimethylocta-2,6-dienoate
CID 91296458
(2-chlorophenyl) pent-4-enoate
CID 66826844
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275325
(2-chlorophenyl) 3-aminopropanoate
CID 82112337

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate (CID 170275246) is (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is SZJLNRUJAAUZRS-ACCUITESSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-12(2)7-6-8-13(3)11-16(18)19-15-10-5-4-9-14(15)17/h4-5,7,9-11H,6,8H2,1-3H3/b13-11+.
What are the key properties of (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 278.78 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 170275246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).