2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid

C19H24O4 — CID 69286531

IUPAC2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(CC=Cc1ccccc1)C(=O)O.C=C(CCCC)C(=O)O
InChIInChI=1S/C12H12O2.C7H12O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-3-4-5-6(2)7(8)9/h2-5,7-9H,1,6H2,(H,13,14);2-5H2,1H3,(H,8,9)
InChIKeyNIZMPECPMRNVAO-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.55
Rot. Bonds8

About 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid

2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid (PubChem CID 69286531) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
PubChem CID69286531
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(CC=Cc1ccccc1)C(=O)O.C=C(CCCC)C(=O)O
InChIInChI=1S/C12H12O2.C7H12O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-3-4-5-6(2)7(8)9/h2-5,7-9H,1,6H2,(H,13,14);2-5H2,1H3,(H,8,9)
InChIKeyNIZMPECPMRNVAO-UHFFFAOYSA-N
XLogP4.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylideneheptanoic acid;prop-1-enylbenzene
CID 70583172
2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 70152927
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoic acid;styrene
CID 158748751
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717
2-methylidenehexanoic acid;prop-2-enylbenzene
CID 67727241
2-methylidenehexanoic acid;zinc
CID 174824467
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid?
The IUPAC name of 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid (CID 69286531) is 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid.
What is the SMILES notation for 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid?
The canonical SMILES for 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid is C=C(CC=Cc1ccccc1)C(=O)O.C=C(CCCC)C(=O)O.
What is the InChIKey of 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid?
The InChIKey is NIZMPECPMRNVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C7H12O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-3-4-5-6(2)7(8)9/h2-5,7-9H,1,6H2,(H,13,14);2-5H2,1H3,(H,8,9).
What are the key properties of 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid?
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid is sourced from PubChem (CID 69286531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).