(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol

C15H24O — CID 165353227

IUPAC(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)[13C]#[13CH]
InChIInChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,9,11,16H,7-8,10,12H2,2-5H3/b14-11+/i1+1,6+1
InChIKeyZNVPGYAGXVEAFP-HTLITPLRSA-N
MW222.34 g/mol
LogP3.84
Rot. Bonds6

About (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol

(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol (PubChem CID 165353227) has the molecular formula C15H24O and a molecular weight of 222.34 g/mol. Its IUPAC name is (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol.

Molecular Properties

Compound Name(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
PubChem CID165353227
Molecular FormulaC15H24O
Molecular Weight222.34 g/mol
Exact Mass222.19
IUPAC Name(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)[13C]#[13CH]
InChIInChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,9,11,16H,7-8,10,12H2,2-5H3/b14-11+/i1+1,6+1
InChIKeyZNVPGYAGXVEAFP-HTLITPLRSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,7,11,15-tetramethylhexadeca-10,14-dien-1-yn-3-ol
CID 162691534
(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol
CID 92840164
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
2,6,10,15,19,23-hexamethyltetracosa-1,6,18,22-tetraen-11,13-diyne-10,15-diol
CID 54543374
(6E,18E)-2,6,10,15,19,23-hexamethyltetracosa-1,6,18,22-tetraen-11,13-diyne-10,15-diol
CID 21427355
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
tert-butyl-dimethyl-[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl]oxysilane
CID 101181765
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986

Frequently Asked Questions

What is the IUPAC name of (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol?
The IUPAC name of (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol (CID 165353227) is (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol.
What is the SMILES notation for (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol?
The canonical SMILES for (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol is CC(C)=CCC/C(C)=C/CCC(C)(O)[13C]#[13CH].
What is the InChIKey of (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol?
The InChIKey is ZNVPGYAGXVEAFP-HTLITPLRSA-N. The full InChI is InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,9,11,16H,7-8,10,12H2,2-5H3/b14-11+/i1+1,6+1.
What are the key properties of (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol?
(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol has a molecular weight of 222.34 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol is sourced from PubChem (CID 165353227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).