bis(prop-2-enyl) 2-heptylpropanedioate

C16H26O4 — CID 21304231

IUPACbis(prop-2-enyl) 2-heptylpropanedioate
SMILESC=CCOC(=O)C(CCCCCCC)C(=O)OCC=C
InChIInChI=1S/C16H26O4/c1-4-7-8-9-10-11-14(15(17)19-12-5-2)16(18)20-13-6-3/h5-6,14H,2-4,7-13H2,1H3
InChIKeyXZSNRZPHNLNSAB-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds12

About bis(prop-2-enyl) 2-heptylpropanedioate

bis(prop-2-enyl) 2-heptylpropanedioate (PubChem CID 21304231) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-heptylpropanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-heptylpropanedioate
PubChem CID21304231
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(prop-2-enyl) 2-heptylpropanedioate
SMILESC=CCOC(=O)C(CCCCCCC)C(=O)OCC=C
InChIInChI=1S/C16H26O4/c1-4-7-8-9-10-11-14(15(17)19-12-5-2)16(18)20-13-6-3/h5-6,14H,2-4,7-13H2,1H3
InChIKeyXZSNRZPHNLNSAB-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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

dichloromethane;prop-2-enyl 2-methyloctanoate
CID 174827241
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
prop-2-enyl 2-cyanodecanoate
CID 14468567
dibutyl 2-hex-5-enylpropanedioate
CID 141391889
1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate
CID 87825928
dipropan-2-yl 2-octylpropanedioate
CID 18370785
dimethyl 2-dodecylpropanedioate
CID 158514957
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
CID 70677213
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
7-amino-2-prop-2-enoyldodecanoic acid
CID 175183655

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-heptylpropanedioate?
The IUPAC name of bis(prop-2-enyl) 2-heptylpropanedioate (CID 21304231) is bis(prop-2-enyl) 2-heptylpropanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-heptylpropanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-heptylpropanedioate is C=CCOC(=O)C(CCCCCCC)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-heptylpropanedioate?
The InChIKey is XZSNRZPHNLNSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-7-8-9-10-11-14(15(17)19-12-5-2)16(18)20-13-6-3/h5-6,14H,2-4,7-13H2,1H3.
What are the key properties of bis(prop-2-enyl) 2-heptylpropanedioate?
bis(prop-2-enyl) 2-heptylpropanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-heptylpropanedioate is sourced from PubChem (CID 21304231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).