2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate

C36H45BrO11 — CID 159830894

IUPAC2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate
SMILESC=C(CBr)C(=O)O.C=C1CC(CCCCCOc2ccc(C(=O)OC)cc2)OC1=O.COC(=O)c1ccc(OCCCCCC=O)cc1
InChIInChI=1S/C18H22O5.C14H18O4.C4H5BrO2/c1-13-12-16(23-17(13)19)6-4-3-5-11-22-15-9-7-14(8-10-15)18(20)21-2;1-17-14(16)12-6-8-13(9-7-12)18-11-5-3-2-4-10-15;1-3(2-5)4(6)7/h7-10,16H,1,3-6,11-12H2,2H3;6-10H,2-5,11H2,1H3;1-2H2,(H,6,7)
InChIKeyNNLIQJITMGDTCV-UHFFFAOYSA-N
MW733.65 g/mol
LogP6.92
Rot. Bonds18

About 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate

2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate (PubChem CID 159830894) has the molecular formula C36H45BrO11 and a molecular weight of 733.65 g/mol. Its IUPAC name is 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate.

Molecular Properties

Compound Name2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate
PubChem CID159830894
Molecular FormulaC36H45BrO11
Molecular Weight733.65 g/mol
Exact Mass732.21
IUPAC Name2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate
SMILESC=C(CBr)C(=O)O.C=C1CC(CCCCCOc2ccc(C(=O)OC)cc2)OC1=O.COC(=O)c1ccc(OCCCCCC=O)cc1
InChIInChI=1S/C18H22O5.C14H18O4.C4H5BrO2/c1-13-12-16(23-17(13)19)6-4-3-5-11-22-15-9-7-14(8-10-15)18(20)21-2;1-17-14(16)12-6-8-13(9-7-12)18-11-5-3-2-4-10-15;1-3(2-5)4(6)7/h7-10,16H,1,3-6,11-12H2,2H3;6-10H,2-5,11H2,1H3;1-2H2,(H,6,7)
InChIKeyNNLIQJITMGDTCV-UHFFFAOYSA-N
XLogP6.92
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.65
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
CID 11150628
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263
methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate
CID 18348588
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate?
The IUPAC name of 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate (CID 159830894) is 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate.
What is the SMILES notation for 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate?
The canonical SMILES for 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate is C=C(CBr)C(=O)O.C=C1CC(CCCCCOc2ccc(C(=O)OC)cc2)OC1=O.COC(=O)c1ccc(OCCCCCC=O)cc1.
What is the InChIKey of 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate?
The InChIKey is NNLIQJITMGDTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5.C14H18O4.C4H5BrO2/c1-13-12-16(23-17(13)19)6-4-3-5-11-22-15-9-7-14(8-10-15)18(20)21-2;1-17-14(16)12-6-8-13(9-7-12)18-11-5-3-2-4-10-15;1-3(2-5)4(6)7/h7-10,16H,1,3-6,11-12H2,2H3;6-10H,2-5,11H2,1H3;1-2H2,(H,6,7).
What are the key properties of 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate?
2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate has a molecular weight of 733.65 g/mol, XLogP of 6.92, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate is sourced from PubChem (CID 159830894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).