bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate

C22H30O8 — CID 173434680

IUPACbis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
SMILESC=CCOC(=O)C=CC(=O)OCC=C.C=CCOC(=O)CCCCC(=O)OCC=C
InChIInChI=1S/C12H18O4.C10H12O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4H,1-2,5-10H2;3-6H,1-2,7-8H2
InChIKeyRBGYQAPBFQPKMN-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.01
Rot. Bonds15

About bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate

bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate (PubChem CID 173434680) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
PubChem CID173434680
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Namebis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
SMILESC=CCOC(=O)C=CC(=O)OCC=C.C=CCOC(=O)CCCCC(=O)OCC=C
InChIInChI=1S/C12H18O4.C10H12O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4H,1-2,5-10H2;3-6H,1-2,7-8H2
InChIKeyRBGYQAPBFQPKMN-UHFFFAOYSA-N
XLogP3.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
prop-2-enyl 4-hydroxybutanoate
CID 11367059
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
CID 88748858
5-oxo-5-prop-2-enoxypentanoate
CID 22245436
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
prop-2-enyl 6-formamidohexanoate
CID 12006461
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate?
The IUPAC name of bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate (CID 173434680) is bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate.
What is the SMILES notation for bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate?
The canonical SMILES for bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate is C=CCOC(=O)C=CC(=O)OCC=C.C=CCOC(=O)CCCCC(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate?
The InChIKey is RBGYQAPBFQPKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C10H12O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4H,1-2,5-10H2;3-6H,1-2,7-8H2.
What are the key properties of bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate?
bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate has a molecular weight of 422.47 g/mol, XLogP of 3.01, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate is sourced from PubChem (CID 173434680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).