(E)-octadec-7-en-9,11-diyne

C18H28 — CID 101092836

IUPAC(E)-octadec-7-en-9,11-diyne
SMILESCCCCCCC#CC#C/C=C/CCCCCC
InChIInChI=1S/C18H28/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12H2,1-2H3/b15-13+
InChIKeyBDEKTSILZWRQSJ-FYWRMAATSA-N
MW244.42 g/mol
LogP5.49
Rot. Bonds9

About (E)-octadec-7-en-9,11-diyne

(E)-octadec-7-en-9,11-diyne (PubChem CID 101092836) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is (E)-octadec-7-en-9,11-diyne.

Molecular Properties

Compound Name(E)-octadec-7-en-9,11-diyne
PubChem CID101092836
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name(E)-octadec-7-en-9,11-diyne
SMILESCCCCCCC#CC#C/C=C/CCCCCC
InChIInChI=1S/C18H28/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12H2,1-2H3/b15-13+
InChIKeyBDEKTSILZWRQSJ-FYWRMAATSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-heptadec-8-en-6-yne
CID 101260338
methyl octadec-5-en-7,9-diynoate
CID 72729837
trimethyl(tridec-1-en-3,5-diynyl)silane
CID 71378358
(E)-tridec-4-en-6-yn-1-ol
CID 15420486
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
tricosa-2,4-diynal
CID 173210642
triaconta-14,16-diynal
CID 54246373
(7E,9E,15E,17E)-tetracosa-7,9,15,17-tetraen-11,13-diyne
CID 101258557
tricosa-10,12-diynal
CID 54454154
(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one
CID 162932063
(Z)-heptadec-3-en-5-yne
CID 5367448
heptacos-3-en-1,8,14,20-tetrayne
CID 163086579

Frequently Asked Questions

What is the IUPAC name of (E)-octadec-7-en-9,11-diyne?
The IUPAC name of (E)-octadec-7-en-9,11-diyne (CID 101092836) is (E)-octadec-7-en-9,11-diyne.
What is the SMILES notation for (E)-octadec-7-en-9,11-diyne?
The canonical SMILES for (E)-octadec-7-en-9,11-diyne is CCCCCCC#CC#C/C=C/CCCCCC.
What is the InChIKey of (E)-octadec-7-en-9,11-diyne?
The InChIKey is BDEKTSILZWRQSJ-FYWRMAATSA-N. The full InChI is InChI=1S/C18H28/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12H2,1-2H3/b15-13+.
What are the key properties of (E)-octadec-7-en-9,11-diyne?
(E)-octadec-7-en-9,11-diyne has a molecular weight of 244.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-7-en-9,11-diyne is sourced from PubChem (CID 101092836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).