2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate

C29H46N2O9 — CID 89310018

IUPAC2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)OC(COC(=O)CCN1C=CN(CCCCCCCCC)C1)COC(=O)C(=C)C
InChIInChI=1S/C29H46N2O9/c1-6-7-8-9-10-11-12-14-30-16-17-31(22-30)15-13-26(32)38-20-25(21-39-28(34)24(4)5)40-29(35)37-19-18-36-27(33)23(2)3/h16-17,25H,2,4,6-15,18-22H2,1,3,5H3
InChIKeyJKSNAPSVKDRISR-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.48
Rot. Bonds21

About 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate

2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate (PubChem CID 89310018) has the molecular formula C29H46N2O9 and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
PubChem CID89310018
Molecular FormulaC29H46N2O9
Molecular Weight566.69 g/mol
Exact Mass566.32
IUPAC Name2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)OC(COC(=O)CCN1C=CN(CCCCCCCCC)C1)COC(=O)C(=C)C
InChIInChI=1S/C29H46N2O9/c1-6-7-8-9-10-11-12-14-30-16-17-31(22-30)15-13-26(32)38-20-25(21-39-28(34)24(4)5)40-29(35)37-19-18-36-27(33)23(2)3/h16-17,25H,2,4,6-15,18-22H2,1,3,5H3
InChIKeyJKSNAPSVKDRISR-UHFFFAOYSA-N
XLogP4.48
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate
CID 59932826
2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid
CID 161430594
[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 164782011
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
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
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate (CID 89310018) is 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)OC(COC(=O)CCN1C=CN(CCCCCCCCC)C1)COC(=O)C(=C)C.
What is the InChIKey of 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
The InChIKey is JKSNAPSVKDRISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O9/c1-6-7-8-9-10-11-12-14-30-16-17-31(22-30)15-13-26(32)38-20-25(21-39-28(34)24(4)5)40-29(35)37-19-18-36-27(33)23(2)3/h16-17,25H,2,4,6-15,18-22H2,1,3,5H3.
What are the key properties of 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate has a molecular weight of 566.69 g/mol, XLogP of 4.48, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89310018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).