12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate

C32H44O5 — CID 129036125

IUPAC12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCc1ccc(C(=O)C(OC)(OC)c2ccccc2)cc1
InChIInChI=1S/C32H44O5/c1-26(2)31(34)37-25-17-12-10-8-6-5-7-9-11-14-18-27-21-23-28(24-22-27)30(33)32(35-3,36-4)29-19-15-13-16-20-29/h13,15-16,19-24H,1,5-12,14,17-18,25H2,2-4H3
InChIKeyDXQFROZWMNBQRV-UHFFFAOYSA-N
MW508.70 g/mol
LogP7.58
Rot. Bonds19

About 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate

12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate (PubChem CID 129036125) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
PubChem CID129036125
Molecular FormulaC32H44O5
Molecular Weight508.70 g/mol
Exact Mass508.32
IUPAC Name12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCc1ccc(C(=O)C(OC)(OC)c2ccccc2)cc1
InChIInChI=1S/C32H44O5/c1-26(2)31(34)37-25-17-12-10-8-6-5-7-9-11-14-18-27-21-23-28(24-22-27)30(33)32(35-3,36-4)29-19-15-13-16-20-29/h13,15-16,19-24H,1,5-12,14,17-18,25H2,2-4H3
InChIKeyDXQFROZWMNBQRV-UHFFFAOYSA-N
XLogP7.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 118198272
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium
CID 158019105
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
5-(2-phenylphenyl)pentyl 2-methylprop-2-enoate
CID 171768668

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate?
The IUPAC name of 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate (CID 129036125) is 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCc1ccc(C(=O)C(OC)(OC)c2ccccc2)cc1.
What is the InChIKey of 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate?
The InChIKey is DXQFROZWMNBQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O5/c1-26(2)31(34)37-25-17-12-10-8-6-5-7-9-11-14-18-27-21-23-28(24-22-27)30(33)32(35-3,36-4)29-19-15-13-16-20-29/h13,15-16,19-24H,1,5-12,14,17-18,25H2,2-4H3.
What are the key properties of 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate?
12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate has a molecular weight of 508.70 g/mol, XLogP of 7.58, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 129036125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).