2-phenylhexacos-2-enedioic acid

C32H52O4 — CID 150773917

IUPAC2-phenylhexacos-2-enedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCC=C(C(=O)O)c1ccccc1
InChIInChI=1S/C32H52O4/c33-31(34)28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-27-30(32(35)36)29-25-21-20-22-26-29/h20-22,25-27H,1-19,23-24,28H2,(H,33,34)(H,35,36)
InChIKeyKALLBHFCNNOOQD-UHFFFAOYSA-N
MW500.76 g/mol
LogP9.82
Rot. Bonds25

About 2-phenylhexacos-2-enedioic acid

2-phenylhexacos-2-enedioic acid (PubChem CID 150773917) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is 2-phenylhexacos-2-enedioic acid.

Molecular Properties

Compound Name2-phenylhexacos-2-enedioic acid
PubChem CID150773917
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name2-phenylhexacos-2-enedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCC=C(C(=O)O)c1ccccc1
InChIInChI=1S/C32H52O4/c33-31(34)28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-27-30(32(35)36)29-25-21-20-22-26-29/h20-22,25-27H,1-19,23-24,28H2,(H,33,34)(H,35,36)
InChIKeyKALLBHFCNNOOQD-UHFFFAOYSA-N
XLogP9.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 59.82
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

2-methylidene-3-phenylpentadec-3-enoic acid
CID 173433736
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
5-cyano-2-phenylpent-2-enoic acid
CID 174911991
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
CID 164897777
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
6-methyl-2-phenylhepta-2,5-dienoic acid
CID 67553711
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
(E)-2-methylnon-2-enedioic acid
CID 87072449
8-hydroxyimino-8-phenyloctanoic acid
CID 85433757
methyl 8,8-diphenyloct-7-enoate
CID 13104337

Frequently Asked Questions

What is the IUPAC name of 2-phenylhexacos-2-enedioic acid?
The IUPAC name of 2-phenylhexacos-2-enedioic acid (CID 150773917) is 2-phenylhexacos-2-enedioic acid.
What is the SMILES notation for 2-phenylhexacos-2-enedioic acid?
The canonical SMILES for 2-phenylhexacos-2-enedioic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCC=C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenylhexacos-2-enedioic acid?
The InChIKey is KALLBHFCNNOOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4/c33-31(34)28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-27-30(32(35)36)29-25-21-20-22-26-29/h20-22,25-27H,1-19,23-24,28H2,(H,33,34)(H,35,36).
What are the key properties of 2-phenylhexacos-2-enedioic acid?
2-phenylhexacos-2-enedioic acid has a molecular weight of 500.76 g/mol, XLogP of 9.82, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylhexacos-2-enedioic acid is sourced from PubChem (CID 150773917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).