dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate

C18H26O5 — CID 11957798

IUPACdimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCC(=O)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O5/c1-7-11-18(16(20)22-5,17(21)23-6)12-10-14(4)8-9-15(19)13(2)3/h1,10,13H,8-9,11-12H2,2-6H3/b14-10+
InChIKeyWQOLICHWHQNTIJ-GXDHUFHOSA-N
MW322.40 g/mol
LogP2.68
Rot. Bonds9

About dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 11957798) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID11957798
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namedimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCC(=O)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O5/c1-7-11-18(16(20)22-5,17(21)23-6)12-10-14(4)8-9-15(19)13(2)3/h1,10,13H,8-9,11-12H2,2-6H3/b14-10+
InChIKeyWQOLICHWHQNTIJ-GXDHUFHOSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate (CID 11957798) is dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(\C)CCC(=O)C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is WQOLICHWHQNTIJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-11-18(16(20)22-5,17(21)23-6)12-10-14(4)8-9-15(19)13(2)3/h1,10,13H,8-9,11-12H2,2-6H3/b14-10+.
What are the key properties of dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 322.40 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11957798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).