furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol

C26H46O6 — CID 175572575

IUPACfuran-2,3-dicarboxylic acid;2-octyldodecan-1-ol
SMILESCCCCCCCCCCC(CO)CCCCCCCC.O=C(O)c1ccoc1C(=O)O
InChIInChI=1S/C20H42O.C6H4O5/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;7-5(8)3-1-2-11-4(3)6(9)10/h20-21H,3-19H2,1-2H3;1-2H,(H,7,8)(H,9,10)
InChIKeyLWWMBFLSGOAAHA-UHFFFAOYSA-N
MW454.65 g/mol
LogP7.55
Rot. Bonds19

About furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol

furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol (PubChem CID 175572575) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol.

Molecular Properties

Compound Namefuran-2,3-dicarboxylic acid;2-octyldodecan-1-ol
PubChem CID175572575
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Namefuran-2,3-dicarboxylic acid;2-octyldodecan-1-ol
SMILESCCCCCCCCCCC(CO)CCCCCCCC.O=C(O)c1ccoc1C(=O)O
InChIInChI=1S/C20H42O.C6H4O5/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;7-5(8)3-1-2-11-4(3)6(9)10/h20-21H,3-19H2,1-2H3;1-2H,(H,7,8)(H,9,10)
InChIKeyLWWMBFLSGOAAHA-UHFFFAOYSA-N
XLogP7.55
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

furan-2,3-dicarboxylic acid;octane-1,1-diamine
CID 175955754
phthalic acid;2-propylheptan-1-ol
CID 158502005
3-octan-3-ylfuran-2-carboxylic acid
CID 175418427
3-tetradecan-5-yloxyfuran-2-carboxylic acid
CID 21218489
2-octyldodecanoic acid;2-octyldodecan-1-ol
CID 175009989
4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
CID 174463462
2-pentyldodecan-1-ol
CID 23125768
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092

Frequently Asked Questions

What is the IUPAC name of furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol?
The IUPAC name of furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol (CID 175572575) is furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol.
What is the SMILES notation for furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol?
The canonical SMILES for furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol is CCCCCCCCCCC(CO)CCCCCCCC.O=C(O)c1ccoc1C(=O)O.
What is the InChIKey of furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol?
The InChIKey is LWWMBFLSGOAAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O.C6H4O5/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;7-5(8)3-1-2-11-4(3)6(9)10/h20-21H,3-19H2,1-2H3;1-2H,(H,7,8)(H,9,10).
What are the key properties of furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol?
furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol has a molecular weight of 454.65 g/mol, XLogP of 7.55, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol is sourced from PubChem (CID 175572575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).