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

C40H58O7 — CID 89397899

IUPAC7-[[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
SMILESC=CC(=O)CCCC(CCCC(=O)C=C)(CCCC(=O)C=C)COCC(CCCC(=O)C=C)(CCCC(=O)C=C)CCCC(=O)C=C
InChIInChI=1S/C40H58O7/c1-7-33(41)19-13-25-39(26-14-20-34(42)8-2,27-15-21-35(43)9-3)31-47-32-40(28-16-22-36(44)10-4,29-17-23-37(45)11-5)30-18-24-38(46)12-6/h7-12H,1-6,13-32H2
InChIKeyZQJRQCRVKALDPA-UHFFFAOYSA-N
MW650.90 g/mol
LogP8.53
Rot. Bonds34

About 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

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 (PubChem CID 89397899) has the molecular formula C40H58O7 and a molecular weight of 650.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID89397899
Molecular FormulaC40H58O7
Molecular Weight650.90 g/mol
Exact Mass650.42
IUPAC Name7-[[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
SMILESC=CC(=O)CCCC(CCCC(=O)C=C)(CCCC(=O)C=C)COCC(CCCC(=O)C=C)(CCCC(=O)C=C)CCCC(=O)C=C
InChIInChI=1S/C40H58O7/c1-7-33(41)19-13-25-39(26-14-20-34(42)8-2,27-15-21-35(43)9-3)31-47-32-40(28-16-22-36(44)10-4,29-17-23-37(45)11-5)30-18-24-38(46)12-6/h7-12H,1-6,13-32H2
InChIKeyZQJRQCRVKALDPA-UHFFFAOYSA-N
XLogP8.53
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2,5-Bis(8-butoxy-2,6-dimethyloctan-2-YL)cyclohexa-2,5-diene-1,4-dione
CID 20238102
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
10-[2-(8-Oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one
CID 90967815
[6-Oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
CID 118181174
11-(Buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one
CID 130312401
1-(3-Ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one
CID 151167904
[11-Oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate
CID 155337384
But-3-en-2-one;ethane;hexan-2-one;methane;pentyl 4-methyl-7-oxooctanoate;pentyl pentanoate
CID 157660588
1,3-Dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;[6-oxo-13-propoxy-7-(6-propoxyhexyl)tridecyl] propanoate;4-prop-2-enylhepta-1,6-dien-3-one
CID 160230394
10-(6-Heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one
CID 170264376
(9S)-9-acetyl-11-ethyl-21-heptadecan-9-yloxytricosa-21,22-diene-2,14-dione;pent-1-ene;propane;tridec-1-ene
CID 172388888
7-(4-Oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione
CID 172511238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)CCCC(CCCC(=O)C=C)(CCCC(=O)C=C)COCC(CCCC(=O)C=C)(CCCC(=O)C=C)CCCC(=O)C=C.
What is the InChIKey of 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?
The InChIKey is ZQJRQCRVKALDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O7/c1-7-33(41)19-13-25-39(26-14-20-34(42)8-2,27-15-21-35(43)9-3)31-47-32-40(28-16-22-36(44)10-4,29-17-23-37(45)11-5)30-18-24-38(46)12-6/h7-12H,1-6,13-32H2.
What are the key properties of 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?
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 has a molecular weight of 650.90 g/mol, XLogP of 8.53, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89397899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).