[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate

C18H30O2 — CID 5357158

IUPAC[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate
SMILESC=CC(C)(CC/C=C(/C)CCC=C(C)C)OC(=O)CC
InChIInChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3/b16-13-
InChIKeyNPSBIIPKEQTFPA-SSZFMOIBSA-N
MW278.44 g/mol
LogP5.36
Rot. Bonds9

About [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate

[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate (PubChem CID 5357158) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate.

Molecular Properties

Compound Name[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate
PubChem CID5357158
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate
SMILESC=CC(C)(CC/C=C(/C)CCC=C(C)C)OC(=O)CC
InChIInChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3/b16-13-
InChIKeyNPSBIIPKEQTFPA-SSZFMOIBSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate?
The IUPAC name of [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate (CID 5357158) is [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate.
What is the SMILES notation for [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate?
The canonical SMILES for [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate is C=CC(C)(CC/C=C(/C)CCC=C(C)C)OC(=O)CC.
What is the InChIKey of [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate?
The InChIKey is NPSBIIPKEQTFPA-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3/b16-13-.
What are the key properties of [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate?
[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate has a molecular weight of 278.44 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] propanoate is sourced from PubChem (CID 5357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).