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

C19H34O2 — CID 21437623

IUPACbutan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCC(C)OC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C19H34O2/c1-7-18(6)21-19(20)14-17(5)13-9-12-16(4)11-8-10-15(2)3/h9,13-16,18H,7-8,10-12H2,1-6H3/b13-9+,17-14+
InChIKeyBVNNIILRRQSIIG-LWZLUOGLSA-N
MW294.48 g/mol
LogP5.68
Rot. Bonds10

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

butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 21437623) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namebutan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID21437623
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namebutan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCC(C)OC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C19H34O2/c1-7-18(6)21-19(20)14-17(5)13-9-12-16(4)11-8-10-15(2)3/h9,13-16,18H,7-8,10-12H2,1-6H3/b13-9+,17-14+
InChIKeyBVNNIILRRQSIIG-LWZLUOGLSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.68
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 butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 21437623) is butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CCC(C)OC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C.
What is the InChIKey of butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is BVNNIILRRQSIIG-LWZLUOGLSA-N. The full InChI is InChI=1S/C19H34O2/c1-7-18(6)21-19(20)14-17(5)13-9-12-16(4)11-8-10-15(2)3/h9,13-16,18H,7-8,10-12H2,1-6H3/b13-9+,17-14+.
What are the key properties of butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).