[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate

C27H48O4 — CID 54128278

IUPAC[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(CCC)C(C)(CCCCCOC(=O)C(=C)C)C(C)C
InChIInChI=1S/C27H48O4/c1-9-16-24(17-12-10-14-19-30-25(28)21(2)3)27(8,23(6)7)18-13-11-15-20-31-26(29)22(4)5/h23-24H,2,4,9-20H2,1,3,5-8H3
InChIKeyLAVJRDIYOOSBKV-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.42
Rot. Bonds18

About [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate

[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate (PubChem CID 54128278) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate
PubChem CID54128278
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(CCC)C(C)(CCCCCOC(=O)C(=C)C)C(C)C
InChIInChI=1S/C27H48O4/c1-9-16-24(17-12-10-14-19-30-25(28)21(2)3)27(8,23(6)7)18-13-11-15-20-31-26(29)22(4)5/h23-24H,2,4,9-20H2,1,3,5-8H3
InChIKeyLAVJRDIYOOSBKV-UHFFFAOYSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.42
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

4-tert-butyldodecyl 2-methylprop-2-enoate
CID 151688147
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate
CID 151684910
4-(2-silyloxypropan-2-yl)octyl 2-methylprop-2-enoate
CID 173068945
3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
CID 141440085
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
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
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007

Frequently Asked Questions

What is the IUPAC name of [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate?
The IUPAC name of [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate (CID 54128278) is [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(CCC)C(C)(CCCCCOC(=O)C(=C)C)C(C)C.
What is the InChIKey of [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate?
The InChIKey is LAVJRDIYOOSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-9-16-24(17-12-10-14-19-30-25(28)21(2)3)27(8,23(6)7)18-13-11-15-20-31-26(29)22(4)5/h23-24H,2,4,9-20H2,1,3,5-8H3.
What are the key properties of [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate?
[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate has a molecular weight of 436.68 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 54128278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).