methyl 9-(3-oxooctanoyloxy)undec-10-enoate

C20H34O5 — CID 560014

IUPACmethyl 9-(3-oxooctanoyloxy)undec-10-enoate
SMILESC=CC(CCCCCCCC(=O)OC)OC(=O)CC(=O)CCCCC
InChIInChI=1S/C20H34O5/c1-4-6-10-13-17(21)16-20(23)25-18(5-2)14-11-8-7-9-12-15-19(22)24-3/h5,18H,2,4,6-16H2,1,3H3
InChIKeyJLDKXVWUSOAUQI-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.53
Rot. Bonds16

About methyl 9-(3-oxooctanoyloxy)undec-10-enoate

methyl 9-(3-oxooctanoyloxy)undec-10-enoate (PubChem CID 560014) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 9-(3-oxooctanoyloxy)undec-10-enoate.

Molecular Properties

Compound Namemethyl 9-(3-oxooctanoyloxy)undec-10-enoate
PubChem CID560014
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namemethyl 9-(3-oxooctanoyloxy)undec-10-enoate
SMILESC=CC(CCCCCCCC(=O)OC)OC(=O)CC(=O)CCCCC
InChIInChI=1S/C20H34O5/c1-4-6-10-13-17(21)16-20(23)25-18(5-2)14-11-8-7-9-12-15-19(22)24-3/h5,18H,2,4,6-16H2,1,3H3
InChIKeyJLDKXVWUSOAUQI-UHFFFAOYSA-N
XLogP4.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(3-oxooctanoyloxy)undec-10-enoate?
The IUPAC name of methyl 9-(3-oxooctanoyloxy)undec-10-enoate (CID 560014) is methyl 9-(3-oxooctanoyloxy)undec-10-enoate.
What is the SMILES notation for methyl 9-(3-oxooctanoyloxy)undec-10-enoate?
The canonical SMILES for methyl 9-(3-oxooctanoyloxy)undec-10-enoate is C=CC(CCCCCCCC(=O)OC)OC(=O)CC(=O)CCCCC.
What is the InChIKey of methyl 9-(3-oxooctanoyloxy)undec-10-enoate?
The InChIKey is JLDKXVWUSOAUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-6-10-13-17(21)16-20(23)25-18(5-2)14-11-8-7-9-12-15-19(22)24-3/h5,18H,2,4,6-16H2,1,3H3.
What are the key properties of methyl 9-(3-oxooctanoyloxy)undec-10-enoate?
methyl 9-(3-oxooctanoyloxy)undec-10-enoate has a molecular weight of 354.49 g/mol, XLogP of 4.53, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-oxooctanoyloxy)undec-10-enoate is sourced from PubChem (CID 560014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).