(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol

C17H22O — CID 162983421

IUPAC(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
SMILESC=C[C@H](O)C#CC#CC/C=C/C=C/CCCCC
InChIInChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,8-11,17-18H,2-3,5-7,12H2,1H3/b9-8+,11-10+/t17-/m0/s1
InChIKeyWJFSPRQRDLHNOE-BVUIZAKUSA-N
MW242.36 g/mol
LogP3.62
Rot. Bonds7

About (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol

(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol (PubChem CID 162983421) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
PubChem CID162983421
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
SMILESC=C[C@H](O)C#CC#CC/C=C/C=C/CCCCC
InChIInChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,8-11,17-18H,2-3,5-7,12H2,1H3/b9-8+,11-10+/t17-/m0/s1
InChIKeyWJFSPRQRDLHNOE-BVUIZAKUSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.62
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,9Z,11Z)-heptadeca-1,9,11,16-tetraen-4,6-diyn-3-ol
CID 6442009
(3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol
CID 162999782
(9E)-trideca-1,9-dien-4,6-diyn-3-ol
CID 10726292
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
(1Z,8Z,10E)-pentadeca-1,8,10-trien-4,6-diyn-1-ol
CID 141351102
(8S)-heptadec-9-en-4,6-diyne-1,8-diol
CID 163003723
(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 162880881
(3R,9S,10S)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 16656203

Frequently Asked Questions

What is the IUPAC name of (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol?
The IUPAC name of (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol (CID 162983421) is (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol.
What is the SMILES notation for (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol?
The canonical SMILES for (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol is C=C[C@H](O)C#CC#CC/C=C/C=C/CCCCC.
What is the InChIKey of (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol?
The InChIKey is WJFSPRQRDLHNOE-BVUIZAKUSA-N. The full InChI is InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,8-11,17-18H,2-3,5-7,12H2,1H3/b9-8+,11-10+/t17-/m0/s1.
What are the key properties of (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol?
(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol has a molecular weight of 242.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol is sourced from PubChem (CID 162983421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).