methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate

C17H22O4 — CID 168878610

IUPACmethyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate
SMILESC=CCC(CC=C)Oc1cc(C)c(C(=O)OC)c(O)c1C
InChIInChI=1S/C17H22O4/c1-6-8-13(9-7-2)21-14-10-11(3)15(17(19)20-5)16(18)12(14)4/h6-7,10,13,18H,1-2,8-9H2,3-5H3
InChIKeyHZENNVTWJWABKI-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.70
Rot. Bonds7

About methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate

methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate (PubChem CID 168878610) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate
PubChem CID168878610
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate
SMILESC=CCC(CC=C)Oc1cc(C)c(C(=O)OC)c(O)c1C
InChIInChI=1S/C17H22O4/c1-6-8-13(9-7-2)21-14-10-11(3)15(17(19)20-5)16(18)12(14)4/h6-7,10,13,18H,1-2,8-9H2,3-5H3
InChIKeyHZENNVTWJWABKI-UHFFFAOYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate?
The IUPAC name of methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate (CID 168878610) is methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate?
The canonical SMILES for methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate is C=CCC(CC=C)Oc1cc(C)c(C(=O)OC)c(O)c1C.
What is the InChIKey of methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate?
The InChIKey is HZENNVTWJWABKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-6-8-13(9-7-2)21-14-10-11(3)15(17(19)20-5)16(18)12(14)4/h6-7,10,13,18H,1-2,8-9H2,3-5H3.
What are the key properties of methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate?
methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate is sourced from PubChem (CID 168878610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).