1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate

C39H66O4 — CID 6452908

IUPAC1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=Cc1ccccc1C
InChIInChI=1S/C22H42O2.C9H10.C8H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3-9-7-5-4-6-8(9)2;1-6(2)5-10-8(9)7(3)4/h2,4-20H2,1,3H3;3-7H,1H2,2H3;6H,3,5H2,1-2,4H3
InChIKeySIMCIWVUKKYWNA-UHFFFAOYSA-N
MW598.95 g/mol
LogP11.77
Rot. Bonds22

About 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate

1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate (PubChem CID 6452908) has the molecular formula C39H66O4 and a molecular weight of 598.95 g/mol. Its IUPAC name is 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
PubChem CID6452908
Molecular FormulaC39H66O4
Molecular Weight598.95 g/mol
Exact Mass598.50
IUPAC Name1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=Cc1ccccc1C
InChIInChI=1S/C22H42O2.C9H10.C8H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3-9-7-5-4-6-8(9)2;1-6(2)5-10-8(9)7(3)4/h2,4-20H2,1,3H3;3-7H,1H2,2H3;6H,3,5H2,1-2,4H3
InChIKeySIMCIWVUKKYWNA-UHFFFAOYSA-N
XLogP11.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 87479034
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
1-ethenyl-2-methylbenzene;heptane
CID 173354339
1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate
CID 166691897
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The IUPAC name of 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate (CID 6452908) is 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=Cc1ccccc1C.
What is the InChIKey of 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The InChIKey is SIMCIWVUKKYWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C9H10.C8H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3-9-7-5-4-6-8(9)2;1-6(2)5-10-8(9)7(3)4/h2,4-20H2,1,3H3;3-7H,1H2,2H3;6H,3,5H2,1-2,4H3.
What are the key properties of 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate has a molecular weight of 598.95 g/mol, XLogP of 11.77, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 6452908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).