10-(4-ethenylphenyl)nonadecanoic acid

C27H44O2 — CID 100987364

IUPAC10-(4-ethenylphenyl)nonadecanoic acid
SMILESC=Cc1ccc(C(CCCCCCCCC)CCCCCCCCC(=O)O)cc1
InChIInChI=1S/C27H44O2/c1-3-5-6-7-8-11-14-17-25(26-22-20-24(4-2)21-23-26)18-15-12-9-10-13-16-19-27(28)29/h4,20-23,25H,2-3,5-19H2,1H3,(H,28,29)
InChIKeyZFYZAWSMQTXBSP-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.76
Rot. Bonds19

About 10-(4-ethenylphenyl)nonadecanoic acid

10-(4-ethenylphenyl)nonadecanoic acid (PubChem CID 100987364) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 10-(4-ethenylphenyl)nonadecanoic acid.

Molecular Properties

Compound Name10-(4-ethenylphenyl)nonadecanoic acid
PubChem CID100987364
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name10-(4-ethenylphenyl)nonadecanoic acid
SMILESC=Cc1ccc(C(CCCCCCCCC)CCCCCCCCC(=O)O)cc1
InChIInChI=1S/C27H44O2/c1-3-5-6-7-8-11-14-17-25(26-22-20-24(4-2)21-23-26)18-15-12-9-10-13-16-19-27(28)29/h4,20-23,25H,2-3,5-19H2,1H3,(H,28,29)
InChIKeyZFYZAWSMQTXBSP-UHFFFAOYSA-N
XLogP8.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);bis(9-(4-ethenylphenyl)octadecanoate)
CID 102507445
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
4-phenyldodecanoic acid
CID 67722235
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
(Z)-octadec-9-enoic acid;styrene
CID 169085427
4-dodec-1-en-5-ylbenzaldehyde
CID 142767479
4-(4-sulfophenyl)nonanoic acid
CID 102210354
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethenylphenyl)nonadecanoic acid?
The IUPAC name of 10-(4-ethenylphenyl)nonadecanoic acid (CID 100987364) is 10-(4-ethenylphenyl)nonadecanoic acid.
What is the SMILES notation for 10-(4-ethenylphenyl)nonadecanoic acid?
The canonical SMILES for 10-(4-ethenylphenyl)nonadecanoic acid is C=Cc1ccc(C(CCCCCCCCC)CCCCCCCCC(=O)O)cc1.
What is the InChIKey of 10-(4-ethenylphenyl)nonadecanoic acid?
The InChIKey is ZFYZAWSMQTXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-3-5-6-7-8-11-14-17-25(26-22-20-24(4-2)21-23-26)18-15-12-9-10-13-16-19-27(28)29/h4,20-23,25H,2-3,5-19H2,1H3,(H,28,29).
What are the key properties of 10-(4-ethenylphenyl)nonadecanoic acid?
10-(4-ethenylphenyl)nonadecanoic acid has a molecular weight of 400.65 g/mol, XLogP of 8.76, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethenylphenyl)nonadecanoic acid is sourced from PubChem (CID 100987364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).