(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C18H28O2 — CID 169439765

IUPAC(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)O[13CH2][13C]#[13CH]
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+/i1+1,6+1,13+1
InChIKeyFZRBKIRIBLNOAM-MZWNDTBPSA-N
MW279.40 g/mol
LogP4.52
Rot. Bonds9

About (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 169439765) has the molecular formula C18H28O2 and a molecular weight of 279.40 g/mol. Its IUPAC name is (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Name(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID169439765
Molecular FormulaC18H28O2
Molecular Weight279.40 g/mol
Exact Mass279.22
IUPAC Name(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)O[13CH2][13C]#[13CH]
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+/i1+1,6+1,13+1
InChIKeyFZRBKIRIBLNOAM-MZWNDTBPSA-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 ≤ 500279.40
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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Related Compounds

hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437505
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
(2E)-3,7,11-trimethyldodeca-2,4-diene
CID 175358855
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
CID 88841097
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306
2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene
CID 85447618
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723

Frequently Asked Questions

What is the IUPAC name of (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 169439765) is (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CC(/C=C/CC(C)CCCC(C)C)=C\C(=O)O[13CH2][13C]#[13CH].
What is the InChIKey of (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is FZRBKIRIBLNOAM-MZWNDTBPSA-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+/i1+1,6+1,13+1.
What are the key properties of (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 279.40 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 (1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 169439765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).