butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate

C17H27ClO6 — CID 88829985

IUPACbutyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate
SMILESC=C(Cl)C(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H7ClO2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-8-5(7)4(2)6;1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;2-3H2,1H3;3H,1,4H2,2H3
InChIKeyLPKSHLVIIJVXQN-UHFFFAOYSA-N
MW362.85 g/mol
LogP3.55
Rot. Bonds8

About butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate

butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate (PubChem CID 88829985) has the molecular formula C17H27ClO6 and a molecular weight of 362.85 g/mol. Its IUPAC name is butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate
PubChem CID88829985
Molecular FormulaC17H27ClO6
Molecular Weight362.85 g/mol
Exact Mass362.15
IUPAC Namebutyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate
SMILESC=C(Cl)C(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H7ClO2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-8-5(7)4(2)6;1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;2-3H2,1H3;3H,1,4H2,2H3
InChIKeyLPKSHLVIIJVXQN-UHFFFAOYSA-N
XLogP3.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 53.55
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;bis(ethyl prop-2-enoate)
CID 174617066
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butan-2-one;butyl prop-2-enoate
CID 88737685
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
pentatriacontyl prop-2-enoate
CID 141309454
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
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

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate (CID 88829985) is butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate is C=C(Cl)C(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate?
The InChIKey is LPKSHLVIIJVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H7ClO2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-8-5(7)4(2)6;1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;2-3H2,1H3;3H,1,4H2,2H3.
What are the key properties of butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate?
butyl prop-2-enoate;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate has a molecular weight of 362.85 g/mol, XLogP of 3.55, 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;ethyl 2-chloroprop-2-enoate;ethyl prop-2-enoate is sourced from PubChem (CID 88829985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).