6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one

C29H44O8 — CID 59769056

IUPAC6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCC(COCCCC(=O)C=C)(COCCCC(=O)C=C)COCCCC(=O)C=C
InChIInChI=1S/C29H44O8/c1-5-25(30)13-9-17-34-21-29(22-35-18-10-14-26(31)6-2,23-36-19-11-15-27(32)7-3)24-37-20-12-16-28(33)8-4/h5-8H,1-4,9-24H2
InChIKeySKYFDUQNTMXRAS-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.18
Rot. Bonds28

About 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one

6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one (PubChem CID 59769056) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one.

Molecular Properties

Compound Name6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
PubChem CID59769056
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCC(COCCCC(=O)C=C)(COCCCC(=O)C=C)COCCCC(=O)C=C
InChIInChI=1S/C29H44O8/c1-5-25(30)13-9-17-34-21-29(22-35-18-10-14-26(31)6-2,23-36-19-11-15-27(32)7-3)24-37-20-12-16-28(33)8-4/h5-8H,1-4,9-24H2
InChIKeySKYFDUQNTMXRAS-UHFFFAOYSA-N
XLogP4.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one with MolForge

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Related Compounds

6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055
5-[3-(3-Oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one
CID 59769057
6-[2,3-Bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
CID 59994909
6-[2,3-Bis(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
CID 145836958

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
The IUPAC name of 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one (CID 59769056) is 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one.
What is the SMILES notation for 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
The canonical SMILES for 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one is C=CC(=O)CCCOCC(COCCCC(=O)C=C)(COCCCC(=O)C=C)COCCCC(=O)C=C.
What is the InChIKey of 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
The InChIKey is SKYFDUQNTMXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-5-25(30)13-9-17-34-21-29(22-35-18-10-14-26(31)6-2,23-36-19-11-15-27(32)7-3)24-37-20-12-16-28(33)8-4/h5-8H,1-4,9-24H2.
What are the key properties of 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one has a molecular weight of 520.66 g/mol, XLogP of 4.18, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one is sourced from PubChem (CID 59769056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).