bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate

C16H26O4 — CID 87396382

IUPACbis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
SMILESC=CCOC(=O)CCC(C)C(CC)CC(=O)OCC=C
InChIInChI=1S/C16H26O4/c1-5-10-19-15(17)9-8-13(4)14(7-3)12-16(18)20-11-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3
InChIKeyMPUKYWCOGVBGFS-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.28
Rot. Bonds11

About bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate

bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate (PubChem CID 87396382) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
PubChem CID87396382
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
SMILESC=CCOC(=O)CCC(C)C(CC)CC(=O)OCC=C
InChIInChI=1S/C16H26O4/c1-5-10-19-15(17)9-8-13(4)14(7-3)12-16(18)20-11-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3
InChIKeyMPUKYWCOGVBGFS-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171
prop-2-enyl 3-hydroxybutanoate
CID 14360290
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
prop-2-enyl 3-tris(3-oxo-3-prop-2-enoxypropyl)stannylpropanoate
CID 23330193
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
azane;prop-2-enyl propanoate
CID 87729437
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
prop-2-enyl 3-cyanobutanoate
CID 173307961
bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate
CID 89004731

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate?
The IUPAC name of bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate (CID 87396382) is bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate.
What is the SMILES notation for bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate?
The canonical SMILES for bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate is C=CCOC(=O)CCC(C)C(CC)CC(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate?
The InChIKey is MPUKYWCOGVBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-10-19-15(17)9-8-13(4)14(7-3)12-16(18)20-11-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate?
bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate is sourced from PubChem (CID 87396382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).