butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid

C31H48O12 — CID 67551502

IUPACbutyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
SMILESC=C(C)C(=O)OCc1ccco1.C=C(CC=C(C)C(=O)O)C(=O)OC.C=CC(=O)OCCCC.CCC(CO)(CO)CO
InChIInChI=1S/C9H12O4.C9H10O3.C7H12O2.C6H14O3/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-7(2)9(10)12-6-8-4-3-5-11-8;1-3-5-6-9-7(8)4-2;1-2-6(3-7,4-8)5-9/h4H,2,5H2,1,3H3,(H,10,11);3-5H,1,6H2,2H3;4H,2-3,5-6H2,1H3;7-9H,2-5H2,1H3
InChIKeySNKVYLJUPBNHGU-UHFFFAOYSA-N
MW612.71 g/mol
LogP3.91
Rot. Bonds15

About butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid

butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid (PubChem CID 67551502) has the molecular formula C31H48O12 and a molecular weight of 612.71 g/mol. Its IUPAC name is butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
PubChem CID67551502
Molecular FormulaC31H48O12
Molecular Weight612.71 g/mol
Exact Mass612.31
IUPAC Namebutyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
SMILESC=C(C)C(=O)OCc1ccco1.C=C(CC=C(C)C(=O)O)C(=O)OC.C=CC(=O)OCCCC.CCC(CO)(CO)CO
InChIInChI=1S/C9H12O4.C9H10O3.C7H12O2.C6H14O3/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-7(2)9(10)12-6-8-4-3-5-11-8;1-3-5-6-9-7(8)4-2;1-2-6(3-7,4-8)5-9/h4H,2,5H2,1,3H3,(H,10,11);3-5H,1,6H2,2H3;4H,2-3,5-6H2,1H3;7-9H,2-5H2,1H3
InChIKeySNKVYLJUPBNHGU-UHFFFAOYSA-N
XLogP3.91
TPSA190.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 53.91
H-Bond Donors ≤ 54
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'}

Analyze butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid with MolForge

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Related Compounds

butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 173183702
furan-2-ylmethyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 67127109
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 173343443
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The IUPAC name of butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid (CID 67551502) is butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid is C=C(C)C(=O)OCc1ccco1.C=C(CC=C(C)C(=O)O)C(=O)OC.C=CC(=O)OCCCC.CCC(CO)(CO)CO.
What is the InChIKey of butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The InChIKey is SNKVYLJUPBNHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C9H10O3.C7H12O2.C6H14O3/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-7(2)9(10)12-6-8-4-3-5-11-8;1-3-5-6-9-7(8)4-2;1-2-6(3-7,4-8)5-9/h4H,2,5H2,1,3H3,(H,10,11);3-5H,1,6H2,2H3;4H,2-3,5-6H2,1H3;7-9H,2-5H2,1H3.
What are the key properties of butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid has a molecular weight of 612.71 g/mol, XLogP of 3.91, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 67551502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).