(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol

C17H20O2 — CID 162849256

IUPAC(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol
SMILESC=C[C@H](O)C#CC#C/C=C/C[C@@H](O)/C=C/C=C\CC
InChIInChI=1S/C17H20O2/c1-3-5-6-10-14-17(19)15-12-9-7-8-11-13-16(18)4-2/h4-6,9-10,12,14,16-19H,2-3,15H2,1H3/b6-5-,12-9+,14-10+/t16-,17-/m0/s1
InChIKeyLMTILNTWHMTNFH-ZRRHQDCHSA-N
MW256.34 g/mol
LogP2.37
Rot. Bonds6

About (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol

(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol (PubChem CID 162849256) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol.

Molecular Properties

Compound Name(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol
PubChem CID162849256
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol
SMILESC=C[C@H](O)C#CC#C/C=C/C[C@@H](O)/C=C/C=C\CC
InChIInChI=1S/C17H20O2/c1-3-5-6-10-14-17(19)15-12-9-7-8-11-13-16(18)4-2/h4-6,9-10,12,14,16-19H,2-3,15H2,1H3/b6-5-,12-9+,14-10+/t16-,17-/m0/s1
InChIKeyLMTILNTWHMTNFH-ZRRHQDCHSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol 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

(2Z)-deca-2,9-dien-4,6-diyne-1,8-diol
CID 90656893
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol
CID 162999782
3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
CID 71346456
deca-1,9-dien-4,6-diyne-3,8-diol
CID 10583112
(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
CID 162924335
heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
CID 2986
(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
CID 90024114
(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
(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
CID 162983421
(4Z,7Z,10Z,13Z,17E,19Z)-16-hydroxydocosa-4,7,10,13,17,19-hexaenal
CID 88953533

Frequently Asked Questions

What is the IUPAC name of (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol?
The IUPAC name of (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol (CID 162849256) is (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol.
What is the SMILES notation for (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol?
The canonical SMILES for (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol is C=C[C@H](O)C#CC#C/C=C/C[C@@H](O)/C=C/C=C\CC.
What is the InChIKey of (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol?
The InChIKey is LMTILNTWHMTNFH-ZRRHQDCHSA-N. The full InChI is InChI=1S/C17H20O2/c1-3-5-6-10-14-17(19)15-12-9-7-8-11-13-16(18)4-2/h4-6,9-10,12,14,16-19H,2-3,15H2,1H3/b6-5-,12-9+,14-10+/t16-,17-/m0/s1.
What are the key properties of (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol?
(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol has a molecular weight of 256.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol is sourced from PubChem (CID 162849256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).