(all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol

C13H14O — CID 131752390

IUPAC(3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol
SMILESCC#CC#C/C=C\C=C/C=C/CCO
InChIInChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6-,9-8-,11-10+
InChIKeyCNMWTIVSNRLOLQ-ZUHOWUEJSA-N
MW186.25 g/mol
LogP3.00
Rot. Bonds5

About (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol

(all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol (PubChem CID 131752390) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol.

Molecular Properties

Compound Name(all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol
PubChem CID131752390
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol
SMILESCC#CC#C/C=C\C=C/C=C/CCO
InChIInChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6-,9-8-,11-10+
InChIKeyCNMWTIVSNRLOLQ-ZUHOWUEJSA-N
XLogP3.00
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity344

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Hexenol
CID 5281167
trans-3-Hexen-1-ol
CID 5284503
3,6-Nonadien-1-ol, (3E,6Z)-
CID 44630408
3,6-Nonadien-1-ol
CID 42011
3,6-Nonadien-1-ol, (3Z,6Z)-
CID 6434541
3-Penten-1-ol
CID 69814
3-Hexen-1-ol
CID 10993
3,5-Octadien-1-ol, (3Z,5E)-
CID 59164020
3-Penten-1-ol, (3E)-
CID 510370
(3Z)-3-Penten-1-ol
CID 5364628
(3E)-hexa-3,5-dien-1-ol
CID 5314828
(3E,5Z)-3,5-Octadien-1-ol
CID 87170471

Frequently Asked Questions

What is the IUPAC name of (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol?
The IUPAC name of (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol (CID 131752390) is (3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol.
What is the SMILES notation for (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol?
The canonical SMILES for (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol is CC#CC#C/C=C\C=C/C=C/CCO.
What is the InChIKey of (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol?
The InChIKey is CNMWTIVSNRLOLQ-ZUHOWUEJSA-N. The full InChI is InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6-,9-8-,11-10+.
What are the key properties of (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol?
(all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol has a molecular weight of 186.25 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol is sourced from PubChem (CID 131752390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).