[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate

C13H21ClO2 — CID 14057369

IUPAC[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
SMILESC=C(C)C(Cl)CC/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H21ClO2/c1-5-13(15)16-9-8-11(4)6-7-12(14)10(2)3/h8,12H,2,5-7,9H2,1,3-4H3/b11-8+
InChIKeyBAQPZOXTVFWNQG-DHZHZOJOSA-N
MW244.76 g/mol
LogP3.85
Rot. Bonds7

About [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate

[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate (PubChem CID 14057369) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate.

Molecular Properties

Compound Name[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
PubChem CID14057369
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
SMILESC=C(C)C(Cl)CC/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H21ClO2/c1-5-13(15)16-9-8-11(4)6-7-12(14)10(2)3/h8,12H,2,5-7,9H2,1,3-4H3/b11-8+
InChIKeyBAQPZOXTVFWNQG-DHZHZOJOSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.85
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'}

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Related Compounds

(Z)-3,7-Dimethyl-2,7-octadienyl propionate
CID 5365067
(E)-3,7-Dimethyl-2,7-octadienyl propionate
CID 6440569
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
2-Methyl-2-nonen-1-YL propionate
CID 6261926
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
3-Chloropropionic acid, undec-2-enyl ester
CID 5353112
(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
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
Geraniol 3,4,4-trichloro-3-butenoate
CID 92033336
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 130934636

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate?
The IUPAC name of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate (CID 14057369) is [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate.
What is the SMILES notation for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate?
The canonical SMILES for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate is C=C(C)C(Cl)CC/C(C)=C/COC(=O)CC.
What is the InChIKey of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate?
The InChIKey is BAQPZOXTVFWNQG-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-5-13(15)16-9-8-11(4)6-7-12(14)10(2)3/h8,12H,2,5-7,9H2,1,3-4H3/b11-8+.
What are the key properties of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate?
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate has a molecular weight of 244.76 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate is sourced from PubChem (CID 14057369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).