[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate

C18H29ClO2 — CID 23240325

IUPAC[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate
SMILESC=C(C)C(Cl)CC/C(C)=C/CC/C(C)=C/COC(=O)CC
InChIInChI=1S/C18H29ClO2/c1-6-18(20)21-13-12-16(5)9-7-8-15(4)10-11-17(19)14(2)3/h8,12,17H,2,6-7,9-11,13H2,1,3-5H3/b15-8+,16-12+
InChIKeyLVYZJAPPRARFRR-HLETWVSPSA-N
MW312.88 g/mol
LogP5.58
Rot. Bonds10

About [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate

[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate (PubChem CID 23240325) has the molecular formula C18H29ClO2 and a molecular weight of 312.88 g/mol. Its IUPAC name is [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate.

Molecular Properties

Compound Name[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate
PubChem CID23240325
Molecular FormulaC18H29ClO2
Molecular Weight312.88 g/mol
Exact Mass312.19
IUPAC Name[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate
SMILESC=C(C)C(Cl)CC/C(C)=C/CC/C(C)=C/COC(=O)CC
InChIInChI=1S/C18H29ClO2/c1-6-18(20)21-13-12-16(5)9-7-8-15(4)10-11-17(19)14(2)3/h8,12,17H,2,6-7,9-11,13H2,1,3-5H3/b15-8+,16-12+
InChIKeyLVYZJAPPRARFRR-HLETWVSPSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.88
LogP ≤ 55.58
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

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
5-Chlorovaleric acid, undec-2-enyl ester
CID 5353034
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
Ethyl dichlorofarnesoate
CID 129664108
Acetic acid, 7-chloro-3-methyl-6-oxo-hept-2-enyl ester
CID 5363519
Acetic acid, 7-chloro-1,3-dimethyl-6-oxohept-2-enyl ester
CID 5363619
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
CID 14057369

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate?
The IUPAC name of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate (CID 23240325) is [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate.
What is the SMILES notation for [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate?
The canonical SMILES for [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate is C=C(C)C(Cl)CC/C(C)=C/CC/C(C)=C/COC(=O)CC.
What is the InChIKey of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate?
The InChIKey is LVYZJAPPRARFRR-HLETWVSPSA-N. The full InChI is InChI=1S/C18H29ClO2/c1-6-18(20)21-13-12-16(5)9-7-8-15(4)10-11-17(19)14(2)3/h8,12,17H,2,6-7,9-11,13H2,1,3-5H3/b15-8+,16-12+.
What are the key properties of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate?
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate has a molecular weight of 312.88 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate is sourced from PubChem (CID 23240325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).