ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid

C35H52O9 — CID 69023467

IUPACethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
SMILESC=C(CC)C(=O)OCCCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.C=C(CCCO)C(=O)OCC.C=CC(=O)O
InChIInChI=1S/C13H14O2.C11H20O2.C8H14O3.C3H4O2/c1-11(13(14)15-2)7-6-10-12-8-4-3-5-9-12;1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-11-8(10)7(2)5-4-6-9;1-2-3(4)5/h3-6,8-10H,1,7H2,2H3;3-9H2,1-2H3;9H,2-6H2,1H3;2H,1H2,(H,4,5)
InChIKeyNSSJTXDLNAFUBC-UHFFFAOYSA-N
MW616.79 g/mol
LogP7.03
Rot. Bonds17

About ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid

ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid (PubChem CID 69023467) has the molecular formula C35H52O9 and a molecular weight of 616.79 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
PubChem CID69023467
Molecular FormulaC35H52O9
Molecular Weight616.79 g/mol
Exact Mass616.36
IUPAC Nameethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
SMILESC=C(CC)C(=O)OCCCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.C=C(CCCO)C(=O)OCC.C=CC(=O)O
InChIInChI=1S/C13H14O2.C11H20O2.C8H14O3.C3H4O2/c1-11(13(14)15-2)7-6-10-12-8-4-3-5-9-12;1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-11-8(10)7(2)5-4-6-9;1-2-3(4)5/h3-6,8-10H,1,7H2,2H3;3-9H2,1-2H3;9H,2-6H2,1H3;2H,1H2,(H,4,5)
InChIKeyNSSJTXDLNAFUBC-UHFFFAOYSA-N
XLogP7.03
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid with MolForge

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Related Compounds

octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
CID 67906893
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
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
CID 88730079
1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 67805047
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid?
The IUPAC name of ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid (CID 69023467) is ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid.
What is the SMILES notation for ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid?
The canonical SMILES for ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid is C=C(CC)C(=O)OCCCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.C=C(CCCO)C(=O)OCC.C=CC(=O)O.
What is the InChIKey of ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid?
The InChIKey is NSSJTXDLNAFUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2.C11H20O2.C8H14O3.C3H4O2/c1-11(13(14)15-2)7-6-10-12-8-4-3-5-9-12;1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-11-8(10)7(2)5-4-6-9;1-2-3(4)5/h3-6,8-10H,1,7H2,2H3;3-9H2,1-2H3;9H,2-6H2,1H3;2H,1H2,(H,4,5).
What are the key properties of ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid?
ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid has a molecular weight of 616.79 g/mol, XLogP of 7.03, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid is sourced from PubChem (CID 69023467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).