dimethyl 2-octa-1,7-dien-3-ylpropanedioate

C13H20O4 — CID 134981107

IUPACdimethyl 2-octa-1,7-dien-3-ylpropanedioate
SMILESC=CCCCC(C=C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-8-9-10(6-2)11(12(14)16-3)13(15)17-4/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyQQXNAKKIMAXCBI-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.11
Rot. Bonds8

About dimethyl 2-octa-1,7-dien-3-ylpropanedioate

dimethyl 2-octa-1,7-dien-3-ylpropanedioate (PubChem CID 134981107) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-octa-1,7-dien-3-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-octa-1,7-dien-3-ylpropanedioate
PubChem CID134981107
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-octa-1,7-dien-3-ylpropanedioate
SMILESC=CCCCC(C=C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-8-9-10(6-2)11(12(14)16-3)13(15)17-4/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyQQXNAKKIMAXCBI-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
methyl 2-cyanohept-6-enoate
CID 15363749
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
methyl 2-sulfamoylhex-5-enoate
CID 130367736
methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate
CID 101037697
methyl (2R)-2-hydroxy-2-pent-4-enoxyacetate
CID 101037696
dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate
CID 155933734

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-octa-1,7-dien-3-ylpropanedioate?
The IUPAC name of dimethyl 2-octa-1,7-dien-3-ylpropanedioate (CID 134981107) is dimethyl 2-octa-1,7-dien-3-ylpropanedioate.
What is the SMILES notation for dimethyl 2-octa-1,7-dien-3-ylpropanedioate?
The canonical SMILES for dimethyl 2-octa-1,7-dien-3-ylpropanedioate is C=CCCCC(C=C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-octa-1,7-dien-3-ylpropanedioate?
The InChIKey is QQXNAKKIMAXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7-8-9-10(6-2)11(12(14)16-3)13(15)17-4/h5-6,10-11H,1-2,7-9H2,3-4H3.
What are the key properties of dimethyl 2-octa-1,7-dien-3-ylpropanedioate?
dimethyl 2-octa-1,7-dien-3-ylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-octa-1,7-dien-3-ylpropanedioate is sourced from PubChem (CID 134981107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).