ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate

C20H34O6 — CID 102028195

IUPACditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate
SMILESCC(=O)OC/C=C(\C)CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34O6/c1-14(12-13-24-15(2)21)10-9-11-16(17(22)25-19(3,4)5)18(23)26-20(6,7)8/h12,16H,9-11,13H2,1-8H3/b14-12+
InChIKeyAGIARNWWNQCBCD-WYMLVPIESA-N
MW370.49 g/mol
LogP3.97
Rot. Bonds8

About ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate

ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate (PubChem CID 102028195) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate
PubChem CID102028195
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Nameditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate
SMILESCC(=O)OC/C=C(\C)CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34O6/c1-14(12-13-24-15(2)21)10-9-11-16(17(22)25-19(3,4)5)18(23)26-20(6,7)8/h12,16H,9-11,13H2,1-8H3/b14-12+
InChIKeyAGIARNWWNQCBCD-WYMLVPIESA-N
XLogP3.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Phytyl laurate
CID 24837746
Methyl 2-((3S,6R)-4,6-Diethyl-6-((2S)-2-Methylhexyl)-3H-1,2-Dioxin-3-Yl)Acetate
CID 21583534
Phytyl myristate
CID 14486554
[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate
CID 45783069
methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetate
CID 101898597
Phytyl decanoate
CID 140471960
methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
CID 44575469
ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
CID 44575470
Plakorstatin 1
CID 44585485
Plakorstatin 2
CID 44585488
[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
CID 163010838

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate (CID 102028195) is ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate is CC(=O)OC/C=C(\C)CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate?
The InChIKey is AGIARNWWNQCBCD-WYMLVPIESA-N. The full InChI is InChI=1S/C20H34O6/c1-14(12-13-24-15(2)21)10-9-11-16(17(22)25-19(3,4)5)18(23)26-20(6,7)8/h12,16H,9-11,13H2,1-8H3/b14-12+.
What are the key properties of ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate?
ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate has a molecular weight of 370.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate is sourced from PubChem (CID 102028195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).