2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid

C32H52O4 — CID 70268950

IUPAC2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
SMILESC=C(CCCCCCCCCCCCCCCCCCC)C(=O)O.CC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H42O2.C10H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-8(10(11)12)7-9-5-3-2-4-6-9/h2-20H2,1H3,(H,23,24);2-7H,1H3,(H,11,12)
InChIKeyIHLOXTIJNRYYEV-UHFFFAOYSA-N
MW500.76 g/mol
LogP9.84
Rot. Bonds21

About 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid

2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid (PubChem CID 70268950) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
PubChem CID70268950
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
SMILESC=C(CCCCCCCCCCCCCCCCCCC)C(=O)O.CC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H42O2.C10H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-8(10(11)12)7-9-5-3-2-4-6-9/h2-20H2,1H3,(H,23,24);2-7H,1H3,(H,11,12)
InChIKeyIHLOXTIJNRYYEV-UHFFFAOYSA-N
XLogP9.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70183777
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
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2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
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CID 143966502

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid?
The IUPAC name of 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid (CID 70268950) is 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid is C=C(CCCCCCCCCCCCCCCCCCC)C(=O)O.CC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid?
The InChIKey is IHLOXTIJNRYYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C10H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-8(10(11)12)7-9-5-3-2-4-6-9/h2-20H2,1H3,(H,23,24);2-7H,1H3,(H,11,12).
What are the key properties of 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid?
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid has a molecular weight of 500.76 g/mol, XLogP of 9.84, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70268950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).