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

C19H30O5 — CID 102180152

IUPACdimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCC(O)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H30O5/c1-8-12-19(16(21)23-6,17(22)24-7)13-11-14(2)9-10-15(20)18(3,4)5/h1,11,15,20H,9-10,12-13H2,2-7H3/b14-11+
InChIKeyOVJXYFSYAXZMDI-SDNWHVSQSA-N
MW338.44 g/mol
LogP2.87
Rot. Bonds8

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

dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 102180152) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID102180152
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namedimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCC(O)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H30O5/c1-8-12-19(16(21)23-6,17(22)24-7)13-11-14(2)9-10-15(20)18(3,4)5/h1,11,15,20H,9-10,12-13H2,2-7H3/b14-11+
InChIKeyOVJXYFSYAXZMDI-SDNWHVSQSA-N
XLogP2.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
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)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate (CID 102180152) is dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(\C)CCC(O)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is OVJXYFSYAXZMDI-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H30O5/c1-8-12-19(16(21)23-6,17(22)24-7)13-11-14(2)9-10-15(20)18(3,4)5/h1,11,15,20H,9-10,12-13H2,2-7H3/b14-11+.
What are the key properties of dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 338.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-hydroxy-3,7,7-trimethyloct-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102180152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).