octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate

C22H42O5 — CID 139756209

IUPACoctyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCOCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C22H42O5/c1-4-6-8-10-12-14-16-24-19-26-20-25-18-21(3)22(23)27-17-15-13-11-9-7-5-2/h3-20H2,1-2H3
InChIKeyNHUPOFOGGPSAKN-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.77
Rot. Bonds21

About octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate

octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate (PubChem CID 139756209) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate
PubChem CID139756209
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Nameoctyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCOCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C22H42O5/c1-4-6-8-10-12-14-16-24-19-26-20-25-18-21(3)22(23)27-17-15-13-11-9-7-5-2/h3-20H2,1-2H3
InChIKeyNHUPOFOGGPSAKN-UHFFFAOYSA-N
XLogP5.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.77
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

Tridecyl methacrylate
CID 17234
Hexadecyl methacrylate
CID 17235
Tetradecyl methacrylate
CID 17351
1,10-Decamethylene dimethacrylate
CID 81196
Stearyl methacrylate
CID 122600
Pentadecyl methacrylate
CID 80232
Arachidyl methacrylate
CID 155040
12-(2-Methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate
CID 175191
2-Propenoic acid, 2-methyl-, docosyl ester
CID 3034258
Nonamethylene Glycol Dimethacrylate (stabilized with MEHQ)
CID 21960809
Heptadecyl methacrylate
CID 80233
1,14-Tetradecanediol dimethacrylate
CID 3612688

Frequently Asked Questions

What is the IUPAC name of octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate?
The IUPAC name of octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate (CID 139756209) is octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate is C=C(COCOCOCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate?
The InChIKey is NHUPOFOGGPSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-4-6-8-10-12-14-16-24-19-26-20-25-18-21(3)22(23)27-17-15-13-11-9-7-5-2/h3-20H2,1-2H3.
What are the key properties of octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate?
octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate has a molecular weight of 386.57 g/mol, XLogP of 5.77, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 139756209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).