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

C18H28O2 — CID 18772461

IUPACprop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESC#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(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/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+/t16-/m0/s1
InChIKeyFZRBKIRIBLNOAM-PBGROSLGSA-N
MW276.42 g/mol
LogP4.52
Rot. Bonds9

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

prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 18772461) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameprop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID18772461
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameprop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESC#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(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/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+/t16-/m0/s1
InChIKeyFZRBKIRIBLNOAM-PBGROSLGSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate (CID 18772461) is prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate is C#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C.
What is the InChIKey of prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is FZRBKIRIBLNOAM-PBGROSLGSA-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/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+/t16-/m0/s1.
What are the key properties of prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate?
prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 276.42 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 18772461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).