propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C18H32O2 — CID 21437691

IUPACpropan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OC(C)C
InChIInChI=1S/C18H32O2/c1-14(2)9-7-10-16(5)11-8-12-17(6)13-18(19)20-15(3)4/h8,12-16H,7,9-11H2,1-6H3/b12-8+,17-13+
InChIKeyYYOGUMQRKLTAKS-ODXROTIPSA-N
MW280.45 g/mol
LogP5.29
Rot. Bonds9

About propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 21437691) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID21437691
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Namepropan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OC(C)C
InChIInChI=1S/C18H32O2/c1-14(2)9-7-10-16(5)11-8-12-17(6)13-18(19)20-15(3)4/h8,12-16H,7,9-11H2,1-6H3/b12-8+,17-13+
InChIKeyYYOGUMQRKLTAKS-ODXROTIPSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 21437691) is propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is YYOGUMQRKLTAKS-ODXROTIPSA-N. The full InChI is InChI=1S/C18H32O2/c1-14(2)9-7-10-16(5)11-8-12-17(6)13-18(19)20-15(3)4/h8,12-16H,7,9-11H2,1-6H3/b12-8+,17-13+.
What are the key properties of propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 280.45 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).