1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid

C28H40O6 — CID 67805047

IUPAC1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid
SMILESC=C(CC)C(=O)OCCCCCC.C=CC(=O)O.C=COC(C)=O.C=Cc1ccccc1C=C
InChIInChI=1S/C11H20O2.C10H10.C4H6O2.C3H4O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-9-7-5-6-8-10(9)4-2;1-3-6-4(2)5;1-2-3(4)5/h3-9H2,1-2H3;3-8H,1-2H2;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyDPFJWQDEPNZMSK-UHFFFAOYSA-N
MW472.62 g/mol
LogP7.00
Rot. Bonds11

About 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid

1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid (PubChem CID 67805047) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid.

Molecular Properties

Compound Name1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid
PubChem CID67805047
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid
SMILESC=C(CC)C(=O)OCCCCCC.C=CC(=O)O.C=COC(C)=O.C=Cc1ccccc1C=C
InChIInChI=1S/C11H20O2.C10H10.C4H6O2.C3H4O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-9-7-5-6-8-10(9)4-2;1-3-6-4(2)5;1-2-3(4)5/h3-9H2,1-2H3;3-8H,1-2H2;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyDPFJWQDEPNZMSK-UHFFFAOYSA-N
XLogP7.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
butyl prop-2-enoate;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enyl prop-2-enoate
CID 173347288
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874
ethenyl acetate;octyl prop-2-enoate
CID 22497770
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 87479034
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
1,2-bis(ethenyl)benzene;ethenyl octadecanoate
CID 70147414
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid?
The IUPAC name of 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid (CID 67805047) is 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid.
What is the SMILES notation for 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid?
The canonical SMILES for 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid is C=C(CC)C(=O)OCCCCCC.C=CC(=O)O.C=COC(C)=O.C=Cc1ccccc1C=C.
What is the InChIKey of 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid?
The InChIKey is DPFJWQDEPNZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C10H10.C4H6O2.C3H4O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-9-7-5-6-8-10(9)4-2;1-3-6-4(2)5;1-2-3(4)5/h3-9H2,1-2H3;3-8H,1-2H2;3H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid?
1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid has a molecular weight of 472.62 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid is sourced from PubChem (CID 67805047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).