(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

C18H30O4 — CID 5283007

IUPAC(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
SMILESCCCCCC1OC1/C=C/C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
InChIKeyRCMABBHQYMBYKV-BUHFOSPRSA-N
MW310.43 g/mol
LogP4.27
Rot. Bonds14

About (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid (PubChem CID 5283007) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid.

Molecular Properties

Compound Name(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
PubChem CID5283007
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
SMILESCCCCCC1OC1/C=C/C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
InChIKeyRCMABBHQYMBYKV-BUHFOSPRSA-N
XLogP4.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.27
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The IUPAC name of (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid (CID 5283007) is (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid.
What is the SMILES notation for (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The canonical SMILES for (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid is CCCCCC1OC1/C=C/C(=O)CCCCCCCC(=O)O.
What is the InChIKey of (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The InChIKey is RCMABBHQYMBYKV-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+.
What are the key properties of (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid is sourced from PubChem (CID 5283007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).