1-hydroxyoctan-3-yl 2-methylnon-2-enoate

C18H34O3 — CID 141221843

IUPAC1-hydroxyoctan-3-yl 2-methylnon-2-enoate
SMILESCCCCCCC=C(C)C(=O)OC(CCO)CCCCC
InChIInChI=1S/C18H34O3/c1-4-6-8-9-11-12-16(3)18(20)21-17(14-15-19)13-10-7-5-2/h12,17,19H,4-11,13-15H2,1-3H3
InChIKeyLYSFWZVMXRCWDE-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.78
Rot. Bonds13

About 1-hydroxyoctan-3-yl 2-methylnon-2-enoate

1-hydroxyoctan-3-yl 2-methylnon-2-enoate (PubChem CID 141221843) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-hydroxyoctan-3-yl 2-methylnon-2-enoate.

Molecular Properties

Compound Name1-hydroxyoctan-3-yl 2-methylnon-2-enoate
PubChem CID141221843
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name1-hydroxyoctan-3-yl 2-methylnon-2-enoate
SMILESCCCCCCC=C(C)C(=O)OC(CCO)CCCCC
InChIInChI=1S/C18H34O3/c1-4-6-8-9-11-12-16(3)18(20)21-17(14-15-19)13-10-7-5-2/h12,17,19H,4-11,13-15H2,1-3H3
InChIKeyLYSFWZVMXRCWDE-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctan-3-yl 2-methylnon-2-enoate?
The IUPAC name of 1-hydroxyoctan-3-yl 2-methylnon-2-enoate (CID 141221843) is 1-hydroxyoctan-3-yl 2-methylnon-2-enoate.
What is the SMILES notation for 1-hydroxyoctan-3-yl 2-methylnon-2-enoate?
The canonical SMILES for 1-hydroxyoctan-3-yl 2-methylnon-2-enoate is CCCCCCC=C(C)C(=O)OC(CCO)CCCCC.
What is the InChIKey of 1-hydroxyoctan-3-yl 2-methylnon-2-enoate?
The InChIKey is LYSFWZVMXRCWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-6-8-9-11-12-16(3)18(20)21-17(14-15-19)13-10-7-5-2/h12,17,19H,4-11,13-15H2,1-3H3.
What are the key properties of 1-hydroxyoctan-3-yl 2-methylnon-2-enoate?
1-hydroxyoctan-3-yl 2-methylnon-2-enoate has a molecular weight of 298.47 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctan-3-yl 2-methylnon-2-enoate is sourced from PubChem (CID 141221843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).