(10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate

C17H29ClO2 — CID 54365779

IUPAC(10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate
SMILESC=C(C)C(Cl)CCC(C)CCCC(C)=CCOC(C)=O
InChIInChI=1S/C17H29ClO2/c1-13(2)17(18)10-9-14(3)7-6-8-15(4)11-12-20-16(5)19/h11,14,17H,1,6-10,12H2,2-5H3
InChIKeyUPQZSRCPUNBWHL-UHFFFAOYSA-N
MW300.87 g/mol
LogP5.27
Rot. Bonds10

About (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate

(10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate (PubChem CID 54365779) has the molecular formula C17H29ClO2 and a molecular weight of 300.87 g/mol. Its IUPAC name is (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate.

Molecular Properties

Compound Name(10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate
PubChem CID54365779
Molecular FormulaC17H29ClO2
Molecular Weight300.87 g/mol
Exact Mass300.19
IUPAC Name(10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate
SMILESC=C(C)C(Cl)CCC(C)CCCC(C)=CCOC(C)=O
InChIInChI=1S/C17H29ClO2/c1-13(2)17(18)10-9-14(3)7-6-8-15(4)11-12-20-16(5)19/h11,14,17H,1,6-10,12H2,2-5H3
InChIKeyUPQZSRCPUNBWHL-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.87
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate?
The IUPAC name of (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate (CID 54365779) is (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate.
What is the SMILES notation for (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate?
The canonical SMILES for (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate is C=C(C)C(Cl)CCC(C)CCCC(C)=CCOC(C)=O.
What is the InChIKey of (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate?
The InChIKey is UPQZSRCPUNBWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClO2/c1-13(2)17(18)10-9-14(3)7-6-8-15(4)11-12-20-16(5)19/h11,14,17H,1,6-10,12H2,2-5H3.
What are the key properties of (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate?
(10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate has a molecular weight of 300.87 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10-chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate is sourced from PubChem (CID 54365779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).