bis(hex-3-enyl) propanedioate

C15H24O4 — CID 54313444

IUPACbis(hex-3-enyl) propanedioate
SMILESCCC=CCCOC(=O)CC(=O)OCCC=CCC
InChIInChI=1S/C15H24O4/c1-3-5-7-9-11-18-14(16)13-15(17)19-12-10-8-6-4-2/h5-8H,3-4,9-13H2,1-2H3
InChIKeySMMJCRQJOUEXDW-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.18
Rot. Bonds10

About bis(hex-3-enyl) propanedioate

bis(hex-3-enyl) propanedioate (PubChem CID 54313444) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is bis(hex-3-enyl) propanedioate.

Molecular Properties

Compound Namebis(hex-3-enyl) propanedioate
PubChem CID54313444
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namebis(hex-3-enyl) propanedioate
SMILESCCC=CCCOC(=O)CC(=O)OCCC=CCC
InChIInChI=1S/C15H24O4/c1-3-5-7-9-11-18-14(16)13-15(17)19-12-10-8-6-4-2/h5-8H,3-4,9-13H2,1-2H3
InChIKeySMMJCRQJOUEXDW-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.18
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

[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
hex-3-enyl 3-oxo-4-propylsulfanylbutanoate
CID 54232258
nona-3,6-dienyl butanoate
CID 175586179
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
[(Z)-hex-3-enyl] octanoate
CID 5352267
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
hex-3-enyl nonanoate
CID 86233547
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
hex-3-enyl 8-bromooctanoate
CID 175496519

Frequently Asked Questions

What is the IUPAC name of bis(hex-3-enyl) propanedioate?
The IUPAC name of bis(hex-3-enyl) propanedioate (CID 54313444) is bis(hex-3-enyl) propanedioate.
What is the SMILES notation for bis(hex-3-enyl) propanedioate?
The canonical SMILES for bis(hex-3-enyl) propanedioate is CCC=CCCOC(=O)CC(=O)OCCC=CCC.
What is the InChIKey of bis(hex-3-enyl) propanedioate?
The InChIKey is SMMJCRQJOUEXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-5-7-9-11-18-14(16)13-15(17)19-12-10-8-6-4-2/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of bis(hex-3-enyl) propanedioate?
bis(hex-3-enyl) propanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hex-3-enyl) propanedioate is sourced from PubChem (CID 54313444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).