4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid

C35H50F2O6 — CID 19365257

IUPAC4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OC(C)CCCCCCCC)C=CC(C(=O)O)=CC1(F)F
InChIInChI=1S/C35H50F2O6/c1-4-6-8-10-12-13-15-17-23-31(38)43-34(25-24-28(32(39)40)26-35(34,36)37)30-22-19-18-21-29(30)33(41)42-27(3)20-16-14-11-9-7-5-2/h18-19,21-22,24-27H,4-17,20,23H2,1-3H3,(H,39,40)
InChIKeyKJMKTKSFAFRENX-UHFFFAOYSA-N
MW604.78 g/mol
LogP9.47
Rot. Bonds21

About 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid

4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 19365257) has the molecular formula C35H50F2O6 and a molecular weight of 604.78 g/mol. Its IUPAC name is 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID19365257
Molecular FormulaC35H50F2O6
Molecular Weight604.78 g/mol
Exact Mass604.36
IUPAC Name4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OC(C)CCCCCCCC)C=CC(C(=O)O)=CC1(F)F
InChIInChI=1S/C35H50F2O6/c1-4-6-8-10-12-13-15-17-23-31(38)43-34(25-24-28(32(39)40)26-35(34,36)37)30-22-19-18-21-29(30)33(41)42-27(3)20-16-14-11-9-7-5-2/h18-19,21-22,24-27H,4-17,20,23H2,1-3H3,(H,39,40)
InChIKeyKJMKTKSFAFRENX-UHFFFAOYSA-N
XLogP9.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70301247
4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70298168
4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67930145
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
octan-2-yl naphthalene-1-carboxylate
CID 152706157
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67789808
nonan-2-yl undecanoate
CID 87368690

Frequently Asked Questions

What is the IUPAC name of 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid (CID 19365257) is 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid is CCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OC(C)CCCCCCCC)C=CC(C(=O)O)=CC1(F)F.
What is the InChIKey of 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KJMKTKSFAFRENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2O6/c1-4-6-8-10-12-13-15-17-23-31(38)43-34(25-24-28(32(39)40)26-35(34,36)37)30-22-19-18-21-29(30)33(41)42-27(3)20-16-14-11-9-7-5-2/h18-19,21-22,24-27H,4-17,20,23H2,1-3H3,(H,39,40).
What are the key properties of 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid?
4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 604.78 g/mol, XLogP of 9.47, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 19365257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).