dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate

C17H28O5 — CID 134931067

IUPACdimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate
SMILESC=C/C(=C\CC(C)(C(=O)OC)C(=O)OC)[C@H](OC)C(C)(C)C
InChIInChI=1S/C17H28O5/c1-9-12(13(20-6)16(2,3)4)10-11-17(5,14(18)21-7)15(19)22-8/h9-10,13H,1,11H2,2-8H3/b12-10+/t13-/m0/s1
InChIKeyKLKAHVCORLYZIH-XSNHNAGMSA-N
MW312.41 g/mol
LogP2.90
Rot. Bonds7

About dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate

dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate (PubChem CID 134931067) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate
PubChem CID134931067
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namedimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate
SMILESC=C/C(=C\CC(C)(C(=O)OC)C(=O)OC)[C@H](OC)C(C)(C)C
InChIInChI=1S/C17H28O5/c1-9-12(13(20-6)16(2,3)4)10-11-17(5,14(18)21-7)15(19)22-8/h9-10,13H,1,11H2,2-8H3/b12-10+/t13-/m0/s1
InChIKeyKLKAHVCORLYZIH-XSNHNAGMSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
Bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate
CID 101438463
dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134894247
Ethyl 1-tert-butyl-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 141525631
Ethyl 1-ethyl-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 141525632
Ethyl 6-methoxy-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 141525634
Methyl 6-acetylperoxy-5,5-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 141593889
1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate
CID 142641475
1-Ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
CID 142641476
Methyl 2-(4-cyclohex-3-en-1-yloxycyclohexa-1,5-dien-1-yl)-3-methoxy-2-methylpropanoate
CID 164142181
Propan-2-yl 6-ethoxy-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 175151411

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate (CID 134931067) is dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate is C=C/C(=C\CC(C)(C(=O)OC)C(=O)OC)[C@H](OC)C(C)(C)C.
What is the InChIKey of dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate?
The InChIKey is KLKAHVCORLYZIH-XSNHNAGMSA-N. The full InChI is InChI=1S/C17H28O5/c1-9-12(13(20-6)16(2,3)4)10-11-17(5,14(18)21-7)15(19)22-8/h9-10,13H,1,11H2,2-8H3/b12-10+/t13-/m0/s1.
What are the key properties of dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate?
dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate has a molecular weight of 312.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 134931067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).