4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid

C21H28O4 — CID 10315486

IUPAC4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid
SMILESC=CC(C#CC#CC/C=C/CCCCCCC)OC(=O)CCC(=O)O
InChIInChI=1S/C21H28O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19(4-2)25-21(24)18-17-20(22)23/h4,10-11,19H,2-3,5-9,12,17-18H2,1H3,(H,22,23)/b11-10+
InChIKeyMPVVNORSFOLHOJ-ZHACJKMWSA-N
MW344.45 g/mol
LogP4.26
Rot. Bonds12

About 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid

4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid (PubChem CID 10315486) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid
PubChem CID10315486
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid
SMILESC=CC(C#CC#CC/C=C/CCCCCCC)OC(=O)CCC(=O)O
InChIInChI=1S/C21H28O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19(4-2)25-21(24)18-17-20(22)23/h4,10-11,19H,2-3,5-9,12,17-18H2,1H3,(H,22,23)/b11-10+
InChIKeyMPVVNORSFOLHOJ-ZHACJKMWSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 165343265
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
CID 176786113
formaldehyde;octadec-9-enoic acid
CID 159210703
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
ethene;octadec-9-enoic acid
CID 173100265
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
CID 138187924
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
CID 138264497

Frequently Asked Questions

What is the IUPAC name of 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid (CID 10315486) is 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid is C=CC(C#CC#CC/C=C/CCCCCCC)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is MPVVNORSFOLHOJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19(4-2)25-21(24)18-17-20(22)23/h4,10-11,19H,2-3,5-9,12,17-18H2,1H3,(H,22,23)/b11-10+.
What are the key properties of 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid?
4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 344.45 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 10315486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).