3-(3-propoxypropoxymethyl)heptane

C14H30O2 — CID 23064830

IUPAC3-(3-propoxypropoxymethyl)heptane
SMILESCCCCC(CC)COCCCOCCC
InChIInChI=1S/C14H30O2/c1-4-7-9-14(6-3)13-16-12-8-11-15-10-5-2/h14H,4-13H2,1-3H3
InChIKeyDACIFVUXUYDXQB-UHFFFAOYSA-N
MW230.39 g/mol
LogP4.04
Rot. Bonds12

About 3-(3-propoxypropoxymethyl)heptane

3-(3-propoxypropoxymethyl)heptane (PubChem CID 23064830) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 3-(3-propoxypropoxymethyl)heptane.

Molecular Properties

Compound Name3-(3-propoxypropoxymethyl)heptane
PubChem CID23064830
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name3-(3-propoxypropoxymethyl)heptane
SMILESCCCCC(CC)COCCCOCCC
InChIInChI=1S/C14H30O2/c1-4-7-9-14(6-3)13-16-12-8-11-15-10-5-2/h14H,4-13H2,1-3H3
InChIKeyDACIFVUXUYDXQB-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 54.04
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 3-(3-propoxypropoxymethyl)heptane?
The IUPAC name of 3-(3-propoxypropoxymethyl)heptane (CID 23064830) is 3-(3-propoxypropoxymethyl)heptane.
What is the SMILES notation for 3-(3-propoxypropoxymethyl)heptane?
The canonical SMILES for 3-(3-propoxypropoxymethyl)heptane is CCCCC(CC)COCCCOCCC.
What is the InChIKey of 3-(3-propoxypropoxymethyl)heptane?
The InChIKey is DACIFVUXUYDXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-4-7-9-14(6-3)13-16-12-8-11-15-10-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 3-(3-propoxypropoxymethyl)heptane?
3-(3-propoxypropoxymethyl)heptane has a molecular weight of 230.39 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxypropoxymethyl)heptane is sourced from PubChem (CID 23064830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).