2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate

C23H34O4 — CID 174900892

IUPAC2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H22O2.C11H12O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-9(11(12)13-2)8-10-6-4-3-5-7-10/h11H,3,5-9H2,1-2,4H3;3-7H,1,8H2,2H3
InChIKeyCROAENHDNOSUGM-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.28
Rot. Bonds10

About 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate

2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate (PubChem CID 174900892) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
PubChem CID174900892
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H22O2.C11H12O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-9(11(12)13-2)8-10-6-4-3-5-7-10/h11H,3,5-9H2,1-2,4H3;3-7H,1,8H2,2H3
InChIKeyCROAENHDNOSUGM-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717
methyl 2-benzylprop-2-enoate
CID 575761
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
2-decyldodecyl 2-phenylacetate
CID 129279320

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate (CID 174900892) is 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate is C=C(C)C(=O)OCC(CC)CCCC.C=C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate?
The InChIKey is CROAENHDNOSUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C11H12O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-9(11(12)13-2)8-10-6-4-3-5-7-10/h11H,3,5-9H2,1-2,4H3;3-7H,1,8H2,2H3.
What are the key properties of 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate?
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate has a molecular weight of 374.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate is sourced from PubChem (CID 174900892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).