5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one

C22H32O5 — CID 74956738

IUPAC5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
SMILESCCCC#CC=CC#CCCCCCC1OC(C)(OC)C(C)(OC)OC1=O
InChIInChI=1S/C22H32O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)27-22(3,25-5)21(2,24-4)26-19/h10-11,19H,6-7,14-18H2,1-5H3
InChIKeySFHMXSKDCHRLPR-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.97
Rot. Bonds8

About 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one

5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one (PubChem CID 74956738) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
PubChem CID74956738
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
SMILESCCCC#CC=CC#CCCCCCC1OC(C)(OC)C(C)(OC)OC1=O
InChIInChI=1S/C22H32O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)27-22(3,25-5)21(2,24-4)26-19/h10-11,19H,6-7,14-18H2,1-5H3
InChIKeySFHMXSKDCHRLPR-UHFFFAOYSA-N
XLogP3.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one with MolForge

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Related Compounds

(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
CID 134863606
(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
CID 58429883
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 11769758
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11363508
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049384
(Z)-tetradec-6-en-4,8-diyn-1-ol
CID 100971906
(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
CID 101369071
ethyl (E)-tridec-4-en-2,6-diynoate
CID 134989248
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate
CID 14860162

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one?
The IUPAC name of 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one (CID 74956738) is 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one.
What is the SMILES notation for 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one?
The canonical SMILES for 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one is CCCC#CC=CC#CCCCCCC1OC(C)(OC)C(C)(OC)OC1=O.
What is the InChIKey of 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one?
The InChIKey is SFHMXSKDCHRLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)27-22(3,25-5)21(2,24-4)26-19/h10-11,19H,6-7,14-18H2,1-5H3.
What are the key properties of 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one?
5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one has a molecular weight of 376.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one is sourced from PubChem (CID 74956738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).