[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate

C28H54O2 — CID 140900809

IUPAC[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCCCCC(C)C)CCCCCCCC(C)C
InChIInChI=1S/C28H54O2/c1-24(2)19-15-11-8-7-9-13-17-21-27(23-30-28(29)26(5)6)22-18-14-10-12-16-20-25(3)4/h24-25,27H,5,7-23H2,1-4,6H3
InChIKeyIHHGNNREBBTSFY-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.28
Rot. Bonds21

About [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate

[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate (PubChem CID 140900809) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
PubChem CID140900809
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCCCCC(C)C)CCCCCCCC(C)C
InChIInChI=1S/C28H54O2/c1-24(2)19-15-11-8-7-9-13-17-21-27(23-30-28(29)26(5)6)22-18-14-10-12-16-20-25(3)4/h24-25,27H,5,7-23H2,1-4,6H3
InChIKeyIHHGNNREBBTSFY-UHFFFAOYSA-N
XLogP9.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;2-methylpropyl 2-methylprop-2-enoate
CID 174792834
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139721174
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380

Frequently Asked Questions

What is the IUPAC name of [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate?
The IUPAC name of [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate (CID 140900809) is [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate?
The canonical SMILES for [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCCCCCC(C)C)CCCCCCCC(C)C.
What is the InChIKey of [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate?
The InChIKey is IHHGNNREBBTSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-24(2)19-15-11-8-7-9-13-17-21-27(23-30-28(29)26(5)6)22-18-14-10-12-16-20-25(3)4/h24-25,27H,5,7-23H2,1-4,6H3.
What are the key properties of [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate?
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.28, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140900809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).