2-heptyl-4-methyl-1,3-dioxole

C11H20O2 — CID 141478872

IUPAC2-heptyl-4-methyl-1,3-dioxole
SMILESCCCCCCCC1OC=C(C)O1
InChIInChI=1S/C11H20O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h9,11H,3-8H2,1-2H3
InChIKeyDNIGOJCGHYOTQE-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.58
Rot. Bonds6

About 2-heptyl-4-methyl-1,3-dioxole

2-heptyl-4-methyl-1,3-dioxole (PubChem CID 141478872) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-heptyl-4-methyl-1,3-dioxole.

Molecular Properties

Compound Name2-heptyl-4-methyl-1,3-dioxole
PubChem CID141478872
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-heptyl-4-methyl-1,3-dioxole
SMILESCCCCCCCC1OC=C(C)O1
InChIInChI=1S/C11H20O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h9,11H,3-8H2,1-2H3
InChIKeyDNIGOJCGHYOTQE-UHFFFAOYSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methyl-1,3-dioxole?
The IUPAC name of 2-heptyl-4-methyl-1,3-dioxole (CID 141478872) is 2-heptyl-4-methyl-1,3-dioxole.
What is the SMILES notation for 2-heptyl-4-methyl-1,3-dioxole?
The canonical SMILES for 2-heptyl-4-methyl-1,3-dioxole is CCCCCCCC1OC=C(C)O1.
What is the InChIKey of 2-heptyl-4-methyl-1,3-dioxole?
The InChIKey is DNIGOJCGHYOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-4-methyl-1,3-dioxole?
2-heptyl-4-methyl-1,3-dioxole has a molecular weight of 184.28 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methyl-1,3-dioxole is sourced from PubChem (CID 141478872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).