methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate

C21H32O6 — CID 139254457

IUPACmethyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate
SMILESC/C=C/CCC(C)(C)/C=C/CC1(CCC(=O)OC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H32O6/c1-7-8-9-12-19(2,3)13-10-14-21(15-11-16(22)25-6)17(23)26-20(4,5)27-18(21)24/h7-8,10,13H,9,11-12,14-15H2,1-6H3/b8-7+,13-10+
InChIKeyLMJVSIWVHRHZIN-AWGJLQHSSA-N
MW380.48 g/mol
LogP4.09
Rot. Bonds9

About methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate

methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate (PubChem CID 139254457) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate
PubChem CID139254457
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namemethyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate
SMILESC/C=C/CCC(C)(C)/C=C/CC1(CCC(=O)OC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H32O6/c1-7-8-9-12-19(2,3)13-10-14-21(15-11-16(22)25-6)17(23)26-20(4,5)27-18(21)24/h7-8,10,13H,9,11-12,14-15H2,1-6H3/b8-7+,13-10+
InChIKeyLMJVSIWVHRHZIN-AWGJLQHSSA-N
XLogP4.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate
CID 134969229
Methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate
CID 14913185
Diethyl 2-[1-(oxan-2-yloxy)ethyl]-2-pent-4-enylpropanedioate
CID 19904726
5-[(E)-dec-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 101157402
3,3-Dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
CID 101157415
methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate
CID 101436074
methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate
CID 101436085
5-[(E)-6-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102257939
5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102600158
ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate
CID 106469810
5-[(Z)-6-[5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]hex-2-enyl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
CID 177404911
diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate
CID 177411662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate?
The IUPAC name of methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate (CID 139254457) is methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate is C/C=C/CCC(C)(C)/C=C/CC1(CCC(=O)OC)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate?
The InChIKey is LMJVSIWVHRHZIN-AWGJLQHSSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-8-9-12-19(2,3)13-10-14-21(15-11-16(22)25-6)17(23)26-20(4,5)27-18(21)24/h7-8,10,13H,9,11-12,14-15H2,1-6H3/b8-7+,13-10+.
What are the key properties of methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate?
methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate has a molecular weight of 380.48 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]propanoate is sourced from PubChem (CID 139254457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).