butyl prop-2-enoate;bis(ethyl prop-2-enoate)

C17H28O6 — CID 174617066

IUPACbutyl prop-2-enoate;bis(ethyl prop-2-enoate)
SMILESC=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.2C5H8O2/c1-3-5-6-9-7(8)4-2;2*1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;2*3H,1,4H2,2H3
InChIKeyAKVVONFCFNPVFL-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.99
Rot. Bonds8

About butyl prop-2-enoate;bis(ethyl prop-2-enoate)

butyl prop-2-enoate;bis(ethyl prop-2-enoate) (PubChem CID 174617066) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is butyl prop-2-enoate;bis(ethyl prop-2-enoate).

Molecular Properties

Compound Namebutyl prop-2-enoate;bis(ethyl prop-2-enoate)
PubChem CID174617066
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namebutyl prop-2-enoate;bis(ethyl prop-2-enoate)
SMILESC=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.2C5H8O2/c1-3-5-6-9-7(8)4-2;2*1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;2*3H,1,4H2,2H3
InChIKeyAKVVONFCFNPVFL-UHFFFAOYSA-N
XLogP2.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate
CID 88829985
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;bis(ethyl prop-2-enoate)?
The IUPAC name of butyl prop-2-enoate;bis(ethyl prop-2-enoate) (CID 174617066) is butyl prop-2-enoate;bis(ethyl prop-2-enoate).
What is the SMILES notation for butyl prop-2-enoate;bis(ethyl prop-2-enoate)?
The canonical SMILES for butyl prop-2-enoate;bis(ethyl prop-2-enoate) is C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;bis(ethyl prop-2-enoate)?
The InChIKey is AKVVONFCFNPVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.2C5H8O2/c1-3-5-6-9-7(8)4-2;2*1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;2*3H,1,4H2,2H3.
What are the key properties of butyl prop-2-enoate;bis(ethyl prop-2-enoate)?
butyl prop-2-enoate;bis(ethyl prop-2-enoate) has a molecular weight of 328.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;bis(ethyl prop-2-enoate) is sourced from PubChem (CID 174617066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).