[(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate

C16H28O4 — CID 101035758

IUPAC[(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(O)(/C=C\C(C)(C)O)[C@@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-11(2)16(19,10-9-15(7,8)18)12(3)20-13(17)14(4,5)6/h9-10,12,18-19H,1H2,2-8H3/b10-9-/t12-,16?/m1/s1
InChIKeyXFGURXQRABEBES-OSEPLDFOSA-N
MW284.40 g/mol
LogP2.60
Rot. Bonds5

About [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate

[(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate (PubChem CID 101035758) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate
PubChem CID101035758
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name[(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(O)(/C=C\C(C)(C)O)[C@@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-11(2)16(19,10-9-15(7,8)18)12(3)20-13(17)14(4,5)6/h9-10,12,18-19H,1H2,2-8H3/b10-9-/t12-,16?/m1/s1
InChIKeyXFGURXQRABEBES-OSEPLDFOSA-N
XLogP2.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate (CID 101035758) is [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate is C=C(C)C(O)(/C=C\C(C)(C)O)[C@@H](C)OC(=O)C(C)(C)C.
What is the InChIKey of [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate?
The InChIKey is XFGURXQRABEBES-OSEPLDFOSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)16(19,10-9-15(7,8)18)12(3)20-13(17)14(4,5)6/h9-10,12,18-19H,1H2,2-8H3/b10-9-/t12-,16?/m1/s1.
What are the key properties of [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate?
[(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate has a molecular weight of 284.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-3,6-dihydroxy-6-methyl-3-prop-1-en-2-ylhept-4-en-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101035758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).