[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate

C20H30O2 — CID 143828541

IUPAC[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C20H30O2/c1-14(2)18(12-20(5,6)7)17-10-8-16(9-11-17)13-22-19(21)15(3)4/h8-11,14,18H,3,12-13H2,1-2,4-7H3
InChIKeyNVCIFQDNLUDLBT-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.48
Rot. Bonds6

About [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate

[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 143828541) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID143828541
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C20H30O2/c1-14(2)18(12-20(5,6)7)17-10-8-16(9-11-17)13-22-19(21)15(3)4/h8-11,14,18H,3,12-13H2,1-2,4-7H3
InChIKeyNVCIFQDNLUDLBT-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 89424130
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;butane
CID 174907722
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074

Frequently Asked Questions

What is the IUPAC name of [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate (CID 143828541) is [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(C(CC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is NVCIFQDNLUDLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)18(12-20(5,6)7)17-10-8-16(9-11-17)13-22-19(21)15(3)4/h8-11,14,18H,3,12-13H2,1-2,4-7H3.
What are the key properties of [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate?
[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 143828541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).