octadecyl 9,9-dihydroxy-2-methylidenenonanoate

C28H54O4 — CID 22472313

IUPACoctadecyl 9,9-dihydroxy-2-methylidenenonanoate
SMILESC=C(CCCCCCC(O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-32-28(31)26(2)23-20-17-18-21-24-27(29)30/h27,29-30H,2-25H2,1H3
InChIKeyGFFDWMXZTCENLR-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.00
Rot. Bonds25

About octadecyl 9,9-dihydroxy-2-methylidenenonanoate

octadecyl 9,9-dihydroxy-2-methylidenenonanoate (PubChem CID 22472313) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is octadecyl 9,9-dihydroxy-2-methylidenenonanoate.

Molecular Properties

Compound Nameoctadecyl 9,9-dihydroxy-2-methylidenenonanoate
PubChem CID22472313
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Nameoctadecyl 9,9-dihydroxy-2-methylidenenonanoate
SMILESC=C(CCCCCCC(O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-32-28(31)26(2)23-20-17-18-21-24-27(29)30/h27,29-30H,2-25H2,1H3
InChIKeyGFFDWMXZTCENLR-UHFFFAOYSA-N
XLogP8.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze octadecyl 9,9-dihydroxy-2-methylidenenonanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octadecyl 9,9-dihydroxy-2-methylidenenonanoate?
The IUPAC name of octadecyl 9,9-dihydroxy-2-methylidenenonanoate (CID 22472313) is octadecyl 9,9-dihydroxy-2-methylidenenonanoate.
What is the SMILES notation for octadecyl 9,9-dihydroxy-2-methylidenenonanoate?
The canonical SMILES for octadecyl 9,9-dihydroxy-2-methylidenenonanoate is C=C(CCCCCCC(O)O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 9,9-dihydroxy-2-methylidenenonanoate?
The InChIKey is GFFDWMXZTCENLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-32-28(31)26(2)23-20-17-18-21-24-27(29)30/h27,29-30H,2-25H2,1H3.
What are the key properties of octadecyl 9,9-dihydroxy-2-methylidenenonanoate?
octadecyl 9,9-dihydroxy-2-methylidenenonanoate has a molecular weight of 454.74 g/mol, XLogP of 8.00, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 9,9-dihydroxy-2-methylidenenonanoate is sourced from PubChem (CID 22472313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).