dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate

C14H22O6 — CID 15185853

IUPACdimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@@H](/C=C/C(C)C)OC(C)=O
InChIInChI=1S/C14H22O6/c1-9(2)7-8-11(20-10(3)15)14(4,12(16)18-5)13(17)19-6/h7-9,11H,1-6H3/b8-7+/t11-/m1/s1
InChIKeyXDDWCGPQVRRXQH-WSKFYRRCSA-N
MW286.32 g/mol
LogP1.48
Rot. Bonds6

About dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate

dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate (PubChem CID 15185853) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
PubChem CID15185853
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@@H](/C=C/C(C)C)OC(C)=O
InChIInChI=1S/C14H22O6/c1-9(2)7-8-11(20-10(3)15)14(4,12(16)18-5)13(17)19-6/h7-9,11H,1-6H3/b8-7+/t11-/m1/s1
InChIKeyXDDWCGPQVRRXQH-WSKFYRRCSA-N
XLogP1.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.48
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

Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
(3R,5E,10S,12E)-3,10-diacetyl-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 12157073
triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate
CID 102407304
(E)-Diethyl 2-(but-2-en-1-yl)-2-methylmalonate
CID 11770217
Propanedioic acid, 2-butenyl-, diethyl ester, (Z)-
CID 5466559
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 10446492
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156
diethyl 2-[(E)-hex-2-enyl]propanedioate
CID 10999194
(Z)-Diethyl 2-(but-2-en-1-yl)-2-methylmalonate
CID 11128052
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
CID 11380909

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate (CID 15185853) is dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate is COC(=O)C(C)(C(=O)OC)[C@@H](/C=C/C(C)C)OC(C)=O.
What is the InChIKey of dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate?
The InChIKey is XDDWCGPQVRRXQH-WSKFYRRCSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(2)7-8-11(20-10(3)15)14(4,12(16)18-5)13(17)19-6/h7-9,11H,1-6H3/b8-7+/t11-/m1/s1.
What are the key properties of dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate?
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 15185853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).