2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one

C30H50O6 — CID 76632402

IUPAC2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one
SMILESCC(C)=CCC(=O)C(C)CCCC1(C)OCCCC(=CCOC2CCCCO2)C1OC1CCCCO1
InChIInChI=1S/C30H50O6/c1-23(2)15-16-26(31)24(3)11-9-18-30(4)29(36-28-14-6-8-20-33-28)25(12-10-21-35-30)17-22-34-27-13-5-7-19-32-27/h15,17,24,27-29H,5-14,16,18-22H2,1-4H3
InChIKeyAFXNCROHRLFLBT-UHFFFAOYSA-N
MW506.72 g/mol
LogP6.67
Rot. Bonds12

About 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one

2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one (PubChem CID 76632402) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one.

Molecular Properties

Compound Name2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one
PubChem CID76632402
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one
SMILESCC(C)=CCC(=O)C(C)CCCC1(C)OCCCC(=CCOC2CCCCO2)C1OC1CCCCO1
InChIInChI=1S/C30H50O6/c1-23(2)15-16-26(31)24(3)11-9-18-30(4)29(36-28-14-6-8-20-33-28)25(12-10-21-35-30)17-22-34-27-13-5-7-19-32-27/h15,17,24,27-29H,5-14,16,18-22H2,1-4H3
InChIKeyAFXNCROHRLFLBT-UHFFFAOYSA-N
XLogP6.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
CID 57118592
[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate
CID 70512867
methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate
CID 70514134
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
CID 88722982
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one
CID 163048963
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one?
The IUPAC name of 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one (CID 76632402) is 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one.
What is the SMILES notation for 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one?
The canonical SMILES for 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one is CC(C)=CCC(=O)C(C)CCCC1(C)OCCCC(=CCOC2CCCCO2)C1OC1CCCCO1.
What is the InChIKey of 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one?
The InChIKey is AFXNCROHRLFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-23(2)15-16-26(31)24(3)11-9-18-30(4)29(36-28-14-6-8-20-33-28)25(12-10-21-35-30)17-22-34-27-13-5-7-19-32-27/h15,17,24,27-29H,5-14,16,18-22H2,1-4H3.
What are the key properties of 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one?
2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one has a molecular weight of 506.72 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-9-[2-methyl-3-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)ethylidene]oxepan-2-yl]non-2-en-5-one is sourced from PubChem (CID 76632402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).