3-(1,3-dibutoxypropan-2-yloxymethyl)heptane

C19H40O3 — CID 88620719

IUPAC3-(1,3-dibutoxypropan-2-yloxymethyl)heptane
SMILESCCCCOCC(COCCCC)OCC(CC)CCCC
InChIInChI=1S/C19H40O3/c1-5-9-12-18(8-4)15-22-19(16-20-13-10-6-2)17-21-14-11-7-3/h18-19H,5-17H2,1-4H3
InChIKeyPEFIQBVQMPKANX-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.22
Rot. Bonds17

About 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane

3-(1,3-dibutoxypropan-2-yloxymethyl)heptane (PubChem CID 88620719) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane.

Molecular Properties

Compound Name3-(1,3-dibutoxypropan-2-yloxymethyl)heptane
PubChem CID88620719
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name3-(1,3-dibutoxypropan-2-yloxymethyl)heptane
SMILESCCCCOCC(COCCCC)OCC(CC)CCCC
InChIInChI=1S/C19H40O3/c1-5-9-12-18(8-4)15-22-19(16-20-13-10-6-2)17-21-14-11-7-3/h18-19H,5-17H2,1-4H3
InChIKeyPEFIQBVQMPKANX-UHFFFAOYSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-dibutoxypropan-2-yloxymethyl)heptane?
The IUPAC name of 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane (CID 88620719) is 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane.
What is the SMILES notation for 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane?
The canonical SMILES for 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane is CCCCOCC(COCCCC)OCC(CC)CCCC.
What is the InChIKey of 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane?
The InChIKey is PEFIQBVQMPKANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-5-9-12-18(8-4)15-22-19(16-20-13-10-6-2)17-21-14-11-7-3/h18-19H,5-17H2,1-4H3.
What are the key properties of 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane?
3-(1,3-dibutoxypropan-2-yloxymethyl)heptane has a molecular weight of 316.53 g/mol, XLogP of 5.22, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dibutoxypropan-2-yloxymethyl)heptane is sourced from PubChem (CID 88620719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).