7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione

C20H32O4 — CID 172511238

IUPAC7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione
SMILESC=CC(=O)CCCOCC(CCCC(=O)C=C)CCCC(=O)CC
InChIInChI=1S/C20H32O4/c1-4-18(21)12-7-10-17(11-8-13-19(22)5-2)16-24-15-9-14-20(23)6-3/h4,6,17H,1,3,5,7-16H2,2H3
InChIKeyVRZCTCNFCNSYOI-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.23
Rot. Bonds17

About 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione

7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione (PubChem CID 172511238) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione.

Molecular Properties

Compound Name7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione
PubChem CID172511238
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione
SMILESC=CC(=O)CCCOCC(CCCC(=O)C=C)CCCC(=O)CC
InChIInChI=1S/C20H32O4/c1-4-18(21)12-7-10-17(11-8-13-19(22)5-2)16-24-15-9-14-20(23)6-3/h4,6,17H,1,3,5,7-16H2,2H3
InChIKeyVRZCTCNFCNSYOI-UHFFFAOYSA-N
XLogP4.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-Prop-2-enyl-oxacycloheptadecane-2,5-dione
CID 85754919
Ethyl 8-acetyl-12-acetyloxyheptadec-16-enoate
CID 20322236
Ethyl 8-acetyltridec-12-enoate
CID 22759290
ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate
CID 58421160
ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
CID 58421170
1-(3,4-Dimethyloxolan-2-yl)dodec-11-en-3-one
CID 59419980
14-(Tridec-1-en-2-yloxymethyl)hexacosan-12-one
CID 88553037
3-(2-Ethylhexoxymethyl)hexacos-1-en-5-one
CID 88717902
7-[[2-Ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
CID 89397870
7-[[6-Oxo-2,2-bis(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
CID 89397899
10-[2-(8-Oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one
CID 90967815
8-[7-(2-Ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione
CID 118214449

Frequently Asked Questions

What is the IUPAC name of 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione?
The IUPAC name of 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione (CID 172511238) is 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione.
What is the SMILES notation for 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione?
The canonical SMILES for 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione is C=CC(=O)CCCOCC(CCCC(=O)C=C)CCCC(=O)CC.
What is the InChIKey of 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione?
The InChIKey is VRZCTCNFCNSYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-18(21)12-7-10-17(11-8-13-19(22)5-2)16-24-15-9-14-20(23)6-3/h4,6,17H,1,3,5,7-16H2,2H3.
What are the key properties of 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione?
7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione has a molecular weight of 336.47 g/mol, XLogP of 4.23, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione is sourced from PubChem (CID 172511238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).