8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one

C23H44O4 — CID 90723727

IUPAC8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one
SMILESCCCCCCCCCCC(=O)C(=CC(CCCCC)(OC)OC)CCO
InChIInChI=1S/C23H44O4/c1-5-7-9-10-11-12-13-14-16-22(25)21(17-19-24)20-23(26-3,27-4)18-15-8-6-2/h20,24H,5-19H2,1-4H3
InChIKeyITFJVDZMIQDPSN-UHFFFAOYSA-N
MW384.60 g/mol
LogP5.96
Rot. Bonds19

About 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one

8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one (PubChem CID 90723727) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one.

Molecular Properties

Compound Name8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one
PubChem CID90723727
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one
SMILESCCCCCCCCCCC(=O)C(=CC(CCCCC)(OC)OC)CCO
InChIInChI=1S/C23H44O4/c1-5-7-9-10-11-12-13-14-16-22(25)21(17-19-24)20-23(26-3,27-4)18-15-8-6-2/h20,24H,5-19H2,1-4H3
InChIKeyITFJVDZMIQDPSN-UHFFFAOYSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one?
The IUPAC name of 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one (CID 90723727) is 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one.
What is the SMILES notation for 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one?
The canonical SMILES for 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one is CCCCCCCCCCC(=O)C(=CC(CCCCC)(OC)OC)CCO.
What is the InChIKey of 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one?
The InChIKey is ITFJVDZMIQDPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-7-9-10-11-12-13-14-16-22(25)21(17-19-24)20-23(26-3,27-4)18-15-8-6-2/h20,24H,5-19H2,1-4H3.
What are the key properties of 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one?
8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one has a molecular weight of 384.60 g/mol, XLogP of 5.96, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one is sourced from PubChem (CID 90723727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).