octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate

C42H82O5 — CID 139756218

IUPACoctadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCOCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-39-46-40-45-38-41(3)42(43)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-40H2,1-2H3
InChIKeyCPMCUYJJKPZCJY-UHFFFAOYSA-N
MW667.11 g/mol
LogP13.57
Rot. Bonds41

About octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate

octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate (PubChem CID 139756218) has the molecular formula C42H82O5 and a molecular weight of 667.11 g/mol. Its IUPAC name is octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate
PubChem CID139756218
Molecular FormulaC42H82O5
Molecular Weight667.11 g/mol
Exact Mass666.62
IUPAC Nameoctadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCOCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-39-46-40-45-38-41(3)42(43)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-40H2,1-2H3
InChIKeyCPMCUYJJKPZCJY-UHFFFAOYSA-N
XLogP13.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.11
LogP ≤ 513.57
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

12-(2-Methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate
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Dodecyl 2-methylprop-2-enoate--octadecyl 2-methylprop-2-enoate (1/1)
CID 171532
Butyl 2-methylprop-2-enoate--octadecyl 2-methylprop-2-enoate (1/1)
CID 173728
Dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 6451696
Butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
CID 19879576
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CID 106046
Dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 172149
Butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 172191
Dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 176293

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate?
The IUPAC name of octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate (CID 139756218) is octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate is C=C(COCOCOCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate?
The InChIKey is CPMCUYJJKPZCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-39-46-40-45-38-41(3)42(43)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-40H2,1-2H3.
What are the key properties of octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate?
octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate has a molecular weight of 667.11 g/mol, XLogP of 13.57, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 139756218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).