bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate

C26H38O6 — CID 169409684

IUPACbis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate
SMILESC#CCOCCCOC(=O)CCC/C=C\CC/C=C\CCCC(=O)OCCCOCC#C
InChIInChI=1S/C26H38O6/c1-3-19-29-21-15-23-31-25(27)17-13-11-9-7-5-6-8-10-12-14-18-26(28)32-24-16-22-30-20-4-2/h1-2,7-10H,5-6,11-24H2/b9-7-,10-8-
InChIKeyUMMHROWEFQDBOG-XOHWUJONSA-N
MW446.58 g/mol
LogP4.39
Rot. Bonds21

About bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate

bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate (PubChem CID 169409684) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate.

Molecular Properties

Compound Namebis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate
PubChem CID169409684
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namebis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate
SMILESC#CCOCCCOC(=O)CCC/C=C\CC/C=C\CCCC(=O)OCCCOCC#C
InChIInChI=1S/C26H38O6/c1-3-19-29-21-15-23-31-25(27)17-13-11-9-7-5-6-8-10-12-14-18-26(28)32-24-16-22-30-20-4-2/h1-2,7-10H,5-6,11-24H2/b9-7-,10-8-
InChIKeyUMMHROWEFQDBOG-XOHWUJONSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl undec-5-enoate
CID 123460322
7-prop-2-ynoxyheptanamide
CID 91308975
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
CID 175496430
3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87553019
[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
CID 5471233
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339

Frequently Asked Questions

What is the IUPAC name of bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate?
The IUPAC name of bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate (CID 169409684) is bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate.
What is the SMILES notation for bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate?
The canonical SMILES for bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate is C#CCOCCCOC(=O)CCC/C=C\CC/C=C\CCCC(=O)OCCCOCC#C.
What is the InChIKey of bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate?
The InChIKey is UMMHROWEFQDBOG-XOHWUJONSA-N. The full InChI is InChI=1S/C26H38O6/c1-3-19-29-21-15-23-31-25(27)17-13-11-9-7-5-6-8-10-12-14-18-26(28)32-24-16-22-30-20-4-2/h1-2,7-10H,5-6,11-24H2/b9-7-,10-8-.
What are the key properties of bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate?
bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate has a molecular weight of 446.58 g/mol, XLogP of 4.39, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate is sourced from PubChem (CID 169409684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).