methyl (E)-12,12-diethoxy-9-oxododec-10-enoate

C17H30O5 — CID 13158015

IUPACmethyl (E)-12,12-diethoxy-9-oxododec-10-enoate
SMILESCCOC(/C=C/C(=O)CCCCCCCC(=O)OC)OCC
InChIInChI=1S/C17H30O5/c1-4-21-17(22-5-2)14-13-15(18)11-9-7-6-8-10-12-16(19)20-3/h13-14,17H,4-12H2,1-3H3/b14-13+
InChIKeyAWFUVOLSLKNFHP-BUHFOSPRSA-N
MW314.42 g/mol
LogP3.41
Rot. Bonds14

About methyl (E)-12,12-diethoxy-9-oxododec-10-enoate

methyl (E)-12,12-diethoxy-9-oxododec-10-enoate (PubChem CID 13158015) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is methyl (E)-12,12-diethoxy-9-oxododec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-12,12-diethoxy-9-oxododec-10-enoate
PubChem CID13158015
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namemethyl (E)-12,12-diethoxy-9-oxododec-10-enoate
SMILESCCOC(/C=C/C(=O)CCCCCCCC(=O)OC)OCC
InChIInChI=1S/C17H30O5/c1-4-21-17(22-5-2)14-13-15(18)11-9-7-6-8-10-12-16(19)20-3/h13-14,17H,4-12H2,1-3H3/b14-13+
InChIKeyAWFUVOLSLKNFHP-BUHFOSPRSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

10-Oxo-11-octadecen-13-olide
CID 9882599
Patulolide A
CID 6438683
Patulolide B
CID 6444101
ethyl 8-[(2R)-5-oxo-2H-furan-2-yl]octanoate
CID 12092513
14-Pentyl-1-oxacyclotetradec-12-ene-2,11-dione
CID 69971989
Methyl 9,10-epoxy-13-oxo-11-octadecenoate
CID 71339613
Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione
CID 101244096
Dimethyl tetradecenediate
CID 129720696
15Z-Insignoic acid E
CID 171117770
16Z-Insignoic acid E
CID 171117771
17Z-Insignoic acid E
CID 171117772

Frequently Asked Questions

What is the IUPAC name of methyl (E)-12,12-diethoxy-9-oxododec-10-enoate?
The IUPAC name of methyl (E)-12,12-diethoxy-9-oxododec-10-enoate (CID 13158015) is methyl (E)-12,12-diethoxy-9-oxododec-10-enoate.
What is the SMILES notation for methyl (E)-12,12-diethoxy-9-oxododec-10-enoate?
The canonical SMILES for methyl (E)-12,12-diethoxy-9-oxododec-10-enoate is CCOC(/C=C/C(=O)CCCCCCCC(=O)OC)OCC.
What is the InChIKey of methyl (E)-12,12-diethoxy-9-oxododec-10-enoate?
The InChIKey is AWFUVOLSLKNFHP-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-21-17(22-5-2)14-13-15(18)11-9-7-6-8-10-12-16(19)20-3/h13-14,17H,4-12H2,1-3H3/b14-13+.
What are the key properties of methyl (E)-12,12-diethoxy-9-oxododec-10-enoate?
methyl (E)-12,12-diethoxy-9-oxododec-10-enoate has a molecular weight of 314.42 g/mol, XLogP of 3.41, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12,12-diethoxy-9-oxododec-10-enoate is sourced from PubChem (CID 13158015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).