hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C31H44O7 — CID 87766071

IUPAChexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(CC)C(=O)OCCCCCC.C=C(CC=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O2.C11H20O2.C7H10O3/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;1-5(2)7(8)10-4-6-3-9-6/h3-6,8-10H,1,7H2,2H3;3-9H2,1-2H3;6H,1,3-4H2,2H3
InChIKeyGABFAYYDFBVEPC-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.40
Rot. Bonds14

About hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87766071) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87766071
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Namehexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(CC)C(=O)OCCCCCC.C=C(CC=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O2.C11H20O2.C7H10O3/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;1-5(2)7(8)10-4-6-3-9-6/h3-6,8-10H,1,7H2,2H3;3-9H2,1-2H3;6H,1,3-4H2,2H3
InChIKeyGABFAYYDFBVEPC-UHFFFAOYSA-N
XLogP6.40
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
CID 69023467
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
CID 67906893
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87932793
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
CID 174763598
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
CID 86748319

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87766071) is hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(CC)C(=O)OCCCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.
What is the InChIKey of hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is GABFAYYDFBVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2.C11H20O2.C7H10O3/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;1-5(2)7(8)10-4-6-3-9-6/h3-6,8-10H,1,7H2,2H3;3-9H2,1-2H3;6H,1,3-4H2,2H3.
What are the key properties of hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 528.69 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87766071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).