2-hexadecyldocosyl 2-methylprop-2-enoate

C42H82O2 — CID 140764286

IUPAC2-hexadecyldocosyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-41(39-44-42(43)40(3)4)37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h41H,3,5-39H2,1-2,4H3
InChIKeyMRPGCFVOQUQPOB-UHFFFAOYSA-N
MW619.12 g/mol
LogP15.03
Rot. Bonds37

About 2-hexadecyldocosyl 2-methylprop-2-enoate

2-hexadecyldocosyl 2-methylprop-2-enoate (PubChem CID 140764286) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 2-hexadecyldocosyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-hexadecyldocosyl 2-methylprop-2-enoate
PubChem CID140764286
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Name2-hexadecyldocosyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-41(39-44-42(43)40(3)4)37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h41H,3,5-39H2,1-2,4H3
InChIKeyMRPGCFVOQUQPOB-UHFFFAOYSA-N
XLogP15.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.03
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'}

Analyze 2-hexadecyldocosyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 88557416
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
2-cyanooctyl 2-methylprop-2-enoate
CID 139633451
2-butyloctyl acetate
CID 87569476
2-butyltridecyl acetate
CID 163783668

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyldocosyl 2-methylprop-2-enoate?
The IUPAC name of 2-hexadecyldocosyl 2-methylprop-2-enoate (CID 140764286) is 2-hexadecyldocosyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-hexadecyldocosyl 2-methylprop-2-enoate?
The canonical SMILES for 2-hexadecyldocosyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyldocosyl 2-methylprop-2-enoate?
The InChIKey is MRPGCFVOQUQPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O2/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-41(39-44-42(43)40(3)4)37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h41H,3,5-39H2,1-2,4H3.
What are the key properties of 2-hexadecyldocosyl 2-methylprop-2-enoate?
2-hexadecyldocosyl 2-methylprop-2-enoate has a molecular weight of 619.12 g/mol, XLogP of 15.03, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyldocosyl 2-methylprop-2-enoate is sourced from PubChem (CID 140764286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).