formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate

C62H120O22 — CID 161226502

IUPACformaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCCCCCCCCCCCCCCCCC.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.O=CCCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C24H46O3.C21H40O2.17CH2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22-27-24(25)23(2)3;22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23;17*1-2/h2,4-22H2,1,3H3;20-21H,1-19H2;17*1H2
InChIKeyUYESQQKKBNXPSG-UHFFFAOYSA-N
MW1217.62 g/mol
LogP11.04
Rot. Bonds41

About formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate

formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate (PubChem CID 161226502) has the molecular formula C62H120O22 and a molecular weight of 1217.62 g/mol. Its IUPAC name is formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameformaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate
PubChem CID161226502
Molecular FormulaC62H120O22
Molecular Weight1217.62 g/mol
Exact Mass1216.83
IUPAC Nameformaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCCCCCCCCCCCCCCCCC.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.O=CCCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C24H46O3.C21H40O2.17CH2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22-27-24(25)23(2)3;22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23;17*1-2/h2,4-22H2,1,3H3;20-21H,1-19H2;17*1H2
InChIKeyUYESQQKKBNXPSG-UHFFFAOYSA-N
XLogP11.04
TPSA359.86 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.62
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 88597701
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate?
The IUPAC name of formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate (CID 161226502) is formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate?
The canonical SMILES for formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCCCCCCCCCCCCCCCCC.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.O=CCCCCCCCCCCCCCCCCCCCC=O.
What is the InChIKey of formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate?
The InChIKey is UYESQQKKBNXPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3.C21H40O2.17CH2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22-27-24(25)23(2)3;22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23;17*1-2/h2,4-22H2,1,3H3;20-21H,1-19H2;17*1H2.
What are the key properties of formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate?
formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate has a molecular weight of 1217.62 g/mol, XLogP of 11.04, 41 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161226502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).