(E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol

C18H26O2 — CID 15860151

IUPAC(E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol
SMILESCCCCCC#C/C=C/C(C#CCCO)=C\C(C)(C)O
InChIInChI=1S/C18H26O2/c1-4-5-6-7-8-9-10-13-17(14-11-12-15-19)16-18(2,3)20/h10,13,16,19-20H,4-7,12,15H2,1-3H3/b13-10+,17-16+
InChIKeyWFVYALQRECVYIC-VTRAWOOYSA-N
MW274.40 g/mol
LogP3.21
Rot. Bonds6

About (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol

(E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol (PubChem CID 15860151) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol.

Molecular Properties

Compound Name(E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol
PubChem CID15860151
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol
SMILESCCCCCC#C/C=C/C(C#CCCO)=C\C(C)(C)O
InChIInChI=1S/C18H26O2/c1-4-5-6-7-8-9-10-13-17(14-11-12-15-19)16-18(2,3)20/h10,13,16,19-20H,4-7,12,15H2,1-3H3/b13-10+,17-16+
InChIKeyWFVYALQRECVYIC-VTRAWOOYSA-N
XLogP3.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 25265910
8,12-Heptadecatriene-4,6-diyne-1,14-diol, (E,E,E)-(-)-
CID 5281132
(8Z,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
CID 92034568
(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol
CID 16743556
Isocicutoxin
CID 164511632
(8Z,10E,12E)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
CID 10264497
(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
CID 90698852
5,7-Decadien-3-yne, 2,9-dihydroxy-5-(1-hydroxy-1-methylethyl)-2,9-dimethyl-, (Z,E)-
CID 5363360
(3E,5Z)-6-(2-hydroxypropan-2-yl)-2,9-dimethyldeca-3,5-dien-7-yne-2,9-diol
CID 21159762
(2E,4E,6Z,12Z,14E,16E)-7,12-dimethylcycloheptadeca-2,4,6,12,14,16-hexaen-8,10-diyn-1-ol
CID 21595778
CID 10463
CID 10463
(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol
CID 18989976

Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol?
The IUPAC name of (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol (CID 15860151) is (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol.
What is the SMILES notation for (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol?
The canonical SMILES for (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol is CCCCCC#C/C=C/C(C#CCCO)=C\C(C)(C)O.
What is the InChIKey of (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol?
The InChIKey is WFVYALQRECVYIC-VTRAWOOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-5-6-7-8-9-10-13-17(14-11-12-15-19)16-18(2,3)20/h10,13,16,19-20H,4-7,12,15H2,1-3H3/b13-10+,17-16+.
What are the key properties of (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol?
(E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol has a molecular weight of 274.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-5-[(E)-non-1-en-3-ynyl]oct-5-en-3-yne-1,7-diol is sourced from PubChem (CID 15860151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).