3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid

C34H59FO2 — CID 140669431

IUPAC3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid
SMILESO=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C(F)C1CCCCCCCCC1
InChIInChI=1S/C34H59FO2/c35-33(30-26-20-14-8-3-9-15-21-27-30)32(34(36)37)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29/h28-30,33H,1-27H2,(H,36,37)
InChIKeyJAYHDUJTBIGOIJ-UHFFFAOYSA-N
MW518.84 g/mol
LogP11.13
Rot. Bonds5

About 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid

3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid (PubChem CID 140669431) has the molecular formula C34H59FO2 and a molecular weight of 518.84 g/mol. Its IUPAC name is 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid
PubChem CID140669431
Molecular FormulaC34H59FO2
Molecular Weight518.84 g/mol
Exact Mass518.45
IUPAC Name3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid
SMILESO=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C(F)C1CCCCCCCCC1
InChIInChI=1S/C34H59FO2/c35-33(30-26-20-14-8-3-9-15-21-27-30)32(34(36)37)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29/h28-30,33H,1-27H2,(H,36,37)
InChIKeyJAYHDUJTBIGOIJ-UHFFFAOYSA-N
XLogP11.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 66648635
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4-cyclohexyl-4-fluorobutan-2-one
CID 105435232
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
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cyclohexanecarboxylic acid
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CID 141336114

Frequently Asked Questions

What is the IUPAC name of 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid?
The IUPAC name of 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid (CID 140669431) is 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid.
What is the SMILES notation for 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid?
The canonical SMILES for 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid is O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C(F)C1CCCCCCCCC1.
What is the InChIKey of 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid?
The InChIKey is JAYHDUJTBIGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59FO2/c35-33(30-26-20-14-8-3-9-15-21-27-30)32(34(36)37)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29/h28-30,33H,1-27H2,(H,36,37).
What are the key properties of 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid?
3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid has a molecular weight of 518.84 g/mol, XLogP of 11.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(cyclodecyl)-2-[cyclodecyl(fluoro)methyl]prop-2-enoic acid is sourced from PubChem (CID 140669431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).