pentacosan-13-yl 2-methylprop-2-enoate

C29H56O2 — CID 54141631

IUPACpentacosan-13-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C29H56O2/c1-5-7-9-11-13-15-17-19-21-23-25-28(31-29(30)27(3)4)26-24-22-20-18-16-14-12-10-8-6-2/h28H,3,5-26H2,1-2,4H3
InChIKeyOBMYOWSWFPRINX-UHFFFAOYSA-N
MW436.77 g/mol
LogP10.10
Rot. Bonds24

About pentacosan-13-yl 2-methylprop-2-enoate

pentacosan-13-yl 2-methylprop-2-enoate (PubChem CID 54141631) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is pentacosan-13-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namepentacosan-13-yl 2-methylprop-2-enoate
PubChem CID54141631
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Namepentacosan-13-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C29H56O2/c1-5-7-9-11-13-15-17-19-21-23-25-28(31-29(30)27(3)4)26-24-22-20-18-16-14-12-10-8-6-2/h28H,3,5-26H2,1-2,4H3
InChIKeyOBMYOWSWFPRINX-UHFFFAOYSA-N
XLogP10.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 510.10
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

undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
1-trimethoxysilylundecan-3-yl 2-methylprop-2-enoate
CID 22715444
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
1-dimethoxysilyldodecan-2-yl 2-methylprop-2-enoate
CID 175175896
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122

Frequently Asked Questions

What is the IUPAC name of pentacosan-13-yl 2-methylprop-2-enoate?
The IUPAC name of pentacosan-13-yl 2-methylprop-2-enoate (CID 54141631) is pentacosan-13-yl 2-methylprop-2-enoate.
What is the SMILES notation for pentacosan-13-yl 2-methylprop-2-enoate?
The canonical SMILES for pentacosan-13-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of pentacosan-13-yl 2-methylprop-2-enoate?
The InChIKey is OBMYOWSWFPRINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/c1-5-7-9-11-13-15-17-19-21-23-25-28(31-29(30)27(3)4)26-24-22-20-18-16-14-12-10-8-6-2/h28H,3,5-26H2,1-2,4H3.
What are the key properties of pentacosan-13-yl 2-methylprop-2-enoate?
pentacosan-13-yl 2-methylprop-2-enoate has a molecular weight of 436.77 g/mol, XLogP of 10.10, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosan-13-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54141631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).