2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate

C55H90O10 — CID 102245213

IUPAC2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)OC(=O)C(=C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCCOC(=O)C(=C)C
InChIInChI=1S/C55H90O10/c1-8-9-10-11-12-13-18-23-28-33-38-60-49-43-48(55(59)65-54(58)47(6)7)44-50(61-39-34-29-24-19-14-16-21-26-31-36-41-63-52(56)45(2)3)51(49)62-40-35-30-25-20-15-17-22-27-32-37-42-64-53(57)46(4)5/h43-44H,2,4,6,8-42H2,1,3,5,7H3
InChIKeyMBIYEEWIDNSEFD-UHFFFAOYSA-N
MW911.31 g/mol
LogP15.04
Rot. Bonds44

About 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate

2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate (PubChem CID 102245213) has the molecular formula C55H90O10 and a molecular weight of 911.31 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
PubChem CID102245213
Molecular FormulaC55H90O10
Molecular Weight911.31 g/mol
Exact Mass910.65
IUPAC Name2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)OC(=O)C(=C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCCOC(=O)C(=C)C
InChIInChI=1S/C55H90O10/c1-8-9-10-11-12-13-18-23-28-33-38-60-49-43-48(55(59)65-54(58)47(6)7)44-50(61-39-34-29-24-19-14-16-21-26-31-36-41-63-52(56)45(2)3)51(49)62-40-35-30-25-20-15-17-22-27-32-37-42-64-53(57)46(4)5/h43-44H,2,4,6,8-42H2,1,3,5,7H3
InChIKeyMBIYEEWIDNSEFD-UHFFFAOYSA-N
XLogP15.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.31
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 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 161498189
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
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid
CID 102588382
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
The IUPAC name of 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate (CID 102245213) is 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate.
What is the SMILES notation for 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
The canonical SMILES for 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)OC(=O)C(=C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCCOC(=O)C(=C)C.
What is the InChIKey of 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
The InChIKey is MBIYEEWIDNSEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H90O10/c1-8-9-10-11-12-13-18-23-28-33-38-60-49-43-48(55(59)65-54(58)47(6)7)44-50(61-39-34-29-24-19-14-16-21-26-31-36-41-63-52(56)45(2)3)51(49)62-40-35-30-25-20-15-17-22-27-32-37-42-64-53(57)46(4)5/h43-44H,2,4,6,8-42H2,1,3,5,7H3.
What are the key properties of 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate has a molecular weight of 911.31 g/mol, XLogP of 15.04, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate is sourced from PubChem (CID 102245213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).