1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one

C28H52O2 — CID 129105154

IUPAC1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCCC1(C(=O)CCCCCCCCCCC)CC=CO1
InChIInChI=1S/C28H52O2/c1-3-5-7-9-11-13-15-17-19-21-24-28(25-22-26-30-28)27(29)23-20-18-16-14-12-10-8-6-4-2/h22,26H,3-21,23-25H2,1-2H3
InChIKeyDPGHCTWFAWNUSY-UHFFFAOYSA-N
MW420.72 g/mol
LogP9.46
Rot. Bonds22

About 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one

1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one (PubChem CID 129105154) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one
PubChem CID129105154
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCCC1(C(=O)CCCCCCCCCCC)CC=CO1
InChIInChI=1S/C28H52O2/c1-3-5-7-9-11-13-15-17-19-21-24-28(25-22-26-30-28)27(29)23-20-18-16-14-12-10-8-6-4-2/h22,26H,3-21,23-25H2,1-2H3
InChIKeyDPGHCTWFAWNUSY-UHFFFAOYSA-N
XLogP9.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one 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

2-Dodecyl-5-(2-methoxyethyl)-2-methylfuran-3(2H)-one
CID 56590259
2-Dodecyl-5-(2-methoxyethyl)-2-methyluran-3-one
CID 162938508
1-Oxaspiro(4.11)hexadec-2-en-4-one
CID 12686215
4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one
CID 57311203
2,2-Dipentylfuran-3-one
CID 68827812
2,5-Dioctyl-3,4-dihydropyran-2-carbaldehyde
CID 88667746
2-(3-Methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one
CID 131967355
2-octyl-3H-furan-2-carbaldehyde
CID 150631817
2-Ethoxy-2-methyldodec-11-en-3-one
CID 167140971
2-(7-Hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one
CID 170205344
2,2-Dimethyl-4-pentylfuran-3-one
CID 13759287
1-(2,3-Dihydrofuran-2-yl)nonan-1-one
CID 15587435

Frequently Asked Questions

What is the IUPAC name of 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one?
The IUPAC name of 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one (CID 129105154) is 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one.
What is the SMILES notation for 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one?
The canonical SMILES for 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one is CCCCCCCCCCCCC1(C(=O)CCCCCCCCCCC)CC=CO1.
What is the InChIKey of 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one?
The InChIKey is DPGHCTWFAWNUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-3-5-7-9-11-13-15-17-19-21-24-28(25-22-26-30-28)27(29)23-20-18-16-14-12-10-8-6-4-2/h22,26H,3-21,23-25H2,1-2H3.
What are the key properties of 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one?
1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one has a molecular weight of 420.72 g/mol, XLogP of 9.46, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dodecyl-3H-furan-2-yl)dodecan-1-one is sourced from PubChem (CID 129105154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).