butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate

C28H46O8 — CID 173347288

IUPACbutyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate
SMILESC=C(CC)C(=O)OCCCCCC.C=CC(=O)OCCCC.C=CCOC(=O)C=C.C=COC(C)=O
InChIInChI=1S/C11H20O2.C7H12O2.C6H8O2.C4H6O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-5-6-9-7(8)4-2;1-3-5-8-6(7)4-2;1-3-6-4(2)5/h3-9H2,1-2H3;4H,2-3,5-6H2,1H3;3-4H,1-2,5H2;3H,1H2,2H3
InChIKeyFOJCVZYGUNTFIX-UHFFFAOYSA-N
MW510.67 g/mol
LogP6.19
Rot. Bonds15

About butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate

butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate (PubChem CID 173347288) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate
PubChem CID173347288
Molecular FormulaC28H46O8
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Namebutyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate
SMILESC=C(CC)C(=O)OCCCCCC.C=CC(=O)OCCCC.C=CCOC(=O)C=C.C=COC(C)=O
InChIInChI=1S/C11H20O2.C7H12O2.C6H8O2.C4H6O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-5-6-9-7(8)4-2;1-3-5-8-6(7)4-2;1-3-6-4(2)5/h3-9H2,1-2H3;4H,2-3,5-6H2,1H3;3-4H,1-2,5H2;3H,1H2,2H3
InChIKeyFOJCVZYGUNTFIX-UHFFFAOYSA-N
XLogP6.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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

ethenyl acetate;octyl prop-2-enoate
CID 22497770
butyl prop-2-enoate;ethenyl acetate
CID 23373234
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874
1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 67805047
butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
CID 158722380
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate (CID 173347288) is butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate is C=C(CC)C(=O)OCCCCCC.C=CC(=O)OCCCC.C=CCOC(=O)C=C.C=COC(C)=O.
What is the InChIKey of butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate?
The InChIKey is FOJCVZYGUNTFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C7H12O2.C6H8O2.C4H6O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-5-6-9-7(8)4-2;1-3-5-8-6(7)4-2;1-3-6-4(2)5/h3-9H2,1-2H3;4H,2-3,5-6H2,1H3;3-4H,1-2,5H2;3H,1H2,2H3.
What are the key properties of butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate?
butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate has a molecular weight of 510.67 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 173347288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).