prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C18H28O2 — CID 5275510

IUPACprop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESC=CCOC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,14H,1,7-8,10,12-13H2,2-5H3/b16-11+,17-14+
InChIKeyDMUYRTYBVBHECQ-GIROIBLESA-N
MW276.42 g/mol
LogP5.13
Rot. Bonds9

About prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 5275510) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID5275510
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameprop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESC=CCOC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,14H,1,7-8,10,12-13H2,2-5H3/b16-11+,17-14+
InChIKeyDMUYRTYBVBHECQ-GIROIBLESA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.13
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 5275510) is prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is C=CCOC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is DMUYRTYBVBHECQ-GIROIBLESA-N. The full InChI is InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,14H,1,7-8,10,12-13H2,2-5H3/b16-11+,17-14+.
What are the key properties of prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 276.42 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 5275510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).