methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate

C14H20O4 — CID 144690798

IUPACmethyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
SMILESC=C/C=C(\C=C/C)CCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C14H20O4/c1-5-7-12(8-6-2)9-10-13(14(16)17-4)18-11(3)15/h5-8,13H,1,9-10H2,2-4H3/b8-6-,12-7+
InChIKeyRYKRNMXKKMLJHR-LQNKLOEDSA-N
MW252.31 g/mol
LogP2.56
Rot. Bonds7

About methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate

methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate (PubChem CID 144690798) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
PubChem CID144690798
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
SMILESC=C/C=C(\C=C/C)CCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C14H20O4/c1-5-7-12(8-6-2)9-10-13(14(16)17-4)18-11(3)15/h5-8,13H,1,9-10H2,2-4H3/b8-6-,12-7+
InChIKeyRYKRNMXKKMLJHR-LQNKLOEDSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
The IUPAC name of methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate (CID 144690798) is methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate.
What is the SMILES notation for methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
The canonical SMILES for methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate is C=C/C=C(\C=C/C)CCC(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
The InChIKey is RYKRNMXKKMLJHR-LQNKLOEDSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-12(8-6-2)9-10-13(14(16)17-4)18-11(3)15/h5-8,13H,1,9-10H2,2-4H3/b8-6-,12-7+.
What are the key properties of methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate has a molecular weight of 252.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate is sourced from PubChem (CID 144690798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).