(E)-12,12-dimethyltridec-7-en-2-yn-4-ol

C15H26O — CID 140983889

IUPAC(E)-12,12-dimethyltridec-7-en-2-yn-4-ol
SMILESCC#CC(O)CC/C=C/CCCC(C)(C)C
InChIInChI=1S/C15H26O/c1-5-11-14(16)12-9-7-6-8-10-13-15(2,3)4/h6-7,14,16H,8-10,12-13H2,1-4H3/b7-6+
InChIKeyLULJSJFXHDWEMS-VOTSOKGWSA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds6

About (E)-12,12-dimethyltridec-7-en-2-yn-4-ol

(E)-12,12-dimethyltridec-7-en-2-yn-4-ol (PubChem CID 140983889) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (E)-12,12-dimethyltridec-7-en-2-yn-4-ol.

Molecular Properties

Compound Name(E)-12,12-dimethyltridec-7-en-2-yn-4-ol
PubChem CID140983889
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(E)-12,12-dimethyltridec-7-en-2-yn-4-ol
SMILESCC#CC(O)CC/C=C/CCCC(C)(C)C
InChIInChI=1S/C15H26O/c1-5-11-14(16)12-9-7-6-8-10-13-15(2,3)4/h6-7,14,16H,8-10,12-13H2,1-4H3/b7-6+
InChIKeyLULJSJFXHDWEMS-VOTSOKGWSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Octen-3-ol, 4-ethenyl-4,7-dimethyl-
CID 174409
5,5-Dimethyl-3-cyclohexen-1-ol
CID 546038
(E,3S)-tetradec-6-en-8,10,12-triyn-3-ol
CID 162949435
(3S,6E,12E)-tetradeca-6,12-dien-8,10-diyn-3-ol
CID 162956999
2,2-Dimethyl-3-cyclohexen-1-ol
CID 557534
6,10-Dimethylundec-9-en-4-yne-3,6-diol
CID 2832771
(E)-2,2,9,9-tetramethyldec-5-ene-3,8-diol
CID 134905987
(Z)-2,2,9,9-tetramethyldec-5-ene-3,8-diol
CID 134906099
6,6-Dimethyl-3-cyclohexen-1-ol
CID 21560121
1-Fluoro-7,7-dimethylundec-10-en-4-yn-3-ol
CID 141012200
2,2-Dimethylhept-6-en-3-ol
CID 12541916
2,6,6-Trimethylcyclohex-3-en-1-ol
CID 20238252

Frequently Asked Questions

What is the IUPAC name of (E)-12,12-dimethyltridec-7-en-2-yn-4-ol?
The IUPAC name of (E)-12,12-dimethyltridec-7-en-2-yn-4-ol (CID 140983889) is (E)-12,12-dimethyltridec-7-en-2-yn-4-ol.
What is the SMILES notation for (E)-12,12-dimethyltridec-7-en-2-yn-4-ol?
The canonical SMILES for (E)-12,12-dimethyltridec-7-en-2-yn-4-ol is CC#CC(O)CC/C=C/CCCC(C)(C)C.
What is the InChIKey of (E)-12,12-dimethyltridec-7-en-2-yn-4-ol?
The InChIKey is LULJSJFXHDWEMS-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H26O/c1-5-11-14(16)12-9-7-6-8-10-13-15(2,3)4/h6-7,14,16H,8-10,12-13H2,1-4H3/b7-6+.
What are the key properties of (E)-12,12-dimethyltridec-7-en-2-yn-4-ol?
(E)-12,12-dimethyltridec-7-en-2-yn-4-ol has a molecular weight of 222.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,12-dimethyltridec-7-en-2-yn-4-ol is sourced from PubChem (CID 140983889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).