2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one

C20H26O4 — CID 142257593

IUPAC2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one
SMILESC#CCCCC(=O)C(C)(C)C1(c2ccc(OC)cc2)OCCCO1
InChIInChI=1S/C20H26O4/c1-5-6-7-9-18(21)19(2,3)20(23-14-8-15-24-20)16-10-12-17(22-4)13-11-16/h1,10-13H,6-9,14-15H2,2-4H3
InChIKeyRRALQNHPVJUEHY-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.68
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one

2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one (PubChem CID 142257593) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one
PubChem CID142257593
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one
SMILESC#CCCCC(=O)C(C)(C)C1(c2ccc(OC)cc2)OCCCO1
InChIInChI=1S/C20H26O4/c1-5-6-7-9-18(21)19(2,3)20(23-14-8-15-24-20)16-10-12-17(22-4)13-11-16/h1,10-13H,6-9,14-15H2,2-4H3
InChIKeyRRALQNHPVJUEHY-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one (CID 142257593) is 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one is C#CCCCC(=O)C(C)(C)C1(c2ccc(OC)cc2)OCCCO1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one?
The InChIKey is RRALQNHPVJUEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-6-7-9-18(21)19(2,3)20(23-14-8-15-24-20)16-10-12-17(22-4)13-11-16/h1,10-13H,6-9,14-15H2,2-4H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one?
2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one has a molecular weight of 330.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one is sourced from PubChem (CID 142257593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).