prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C18H30O2 — CID 21437636

IUPACprop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESC=CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C18H30O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,8,12,14-16H,1,7,9-11,13H2,2-5H3/b12-8+,17-14+
InChIKeyFVMILHVRPFLPGA-WHVZTFIZSA-N
MW278.44 g/mol
LogP5.07
Rot. Bonds10

About prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 21437636) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID21437636
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameprop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESC=CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C18H30O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,8,12,14-16H,1,7,9-11,13H2,2-5H3/b12-8+,17-14+
InChIKeyFVMILHVRPFLPGA-WHVZTFIZSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.07
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Methoprene
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Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Kinoprene
CID 6434236
S-Methoprene
CID 1711973
Phytyl acetate
CID 637195
Retinyl Retinoate
CID 10303376
Zuretinol Acetate
CID 10245972
Ethyl beta-apo-8'-carotenoate
CID 6391647
Phytol, acetate
CID 6428538
beta-Ionyl acetate
CID 90720

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 21437636) is prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is C=CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C.
What is the InChIKey of prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is FVMILHVRPFLPGA-WHVZTFIZSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,8,12,14-16H,1,7,9-11,13H2,2-5H3/b12-8+,17-14+.
What are the key properties of prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 278.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).