(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one

C26H50O3 — CID 129232447

IUPAC(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)OCCC(C)(C)OC
InChIInChI=1S/C26H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)24(2)29-23-22-26(3,4)28-5/h13-14,24H,6-12,15-23H2,1-5H3/b14-13-
InChIKeyKWTUXDKIRPEVDS-YPKPFQOOSA-N
MW410.68 g/mol
LogP7.81
Rot. Bonds21

About (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one

(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one (PubChem CID 129232447) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one.

Molecular Properties

Compound Name(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one
PubChem CID129232447
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)OCCC(C)(C)OC
InChIInChI=1S/C26H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)24(2)29-23-22-26(3,4)28-5/h13-14,24H,6-12,15-23H2,1-5H3/b14-13-
InChIKeyKWTUXDKIRPEVDS-YPKPFQOOSA-N
XLogP7.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one?
The IUPAC name of (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one (CID 129232447) is (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one.
What is the SMILES notation for (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one?
The canonical SMILES for (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one is CCCCCCCC/C=C\CCCCCCCC(=O)C(C)OCCC(C)(C)OC.
What is the InChIKey of (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one?
The InChIKey is KWTUXDKIRPEVDS-YPKPFQOOSA-N. The full InChI is InChI=1S/C26H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)24(2)29-23-22-26(3,4)28-5/h13-14,24H,6-12,15-23H2,1-5H3/b14-13-.
What are the key properties of (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one?
(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one has a molecular weight of 410.68 g/mol, XLogP of 7.81, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one is sourced from PubChem (CID 129232447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).