3-(heptan-3-yloxymethyl)heptane

C15H32O — CID 90211738

IUPAC3-(heptan-3-yloxymethyl)heptane
SMILESCCCCC(CC)COC(CC)CCCC
InChIInChI=1S/C15H32O/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyMXFADYRLSPCAFX-UHFFFAOYSA-N
MW228.42 g/mol
LogP5.19
Rot. Bonds11

About 3-(heptan-3-yloxymethyl)heptane

3-(heptan-3-yloxymethyl)heptane (PubChem CID 90211738) has the molecular formula C15H32O and a molecular weight of 228.42 g/mol. Its IUPAC name is 3-(heptan-3-yloxymethyl)heptane.

Molecular Properties

Compound Name3-(heptan-3-yloxymethyl)heptane
PubChem CID90211738
Molecular FormulaC15H32O
Molecular Weight228.42 g/mol
Exact Mass228.25
IUPAC Name3-(heptan-3-yloxymethyl)heptane
SMILESCCCCC(CC)COC(CC)CCCC
InChIInChI=1S/C15H32O/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyMXFADYRLSPCAFX-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(difluoromethoxymethyl)heptane
CID 162429038
2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol
CID 87579120
N-tert-butyl-2-(2-ethylhexoxy)butan-1-amine
CID 63492820
ethoxyethane;2-(2-ethylhexoxy)propane-1,3-diol
CID 87579118
(1R)-1-[(2S)-2-ethylhexoxy]propan-1-amine
CID 96570976
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-[2-(2-ethylhexoxy)octoxy]propan-1-ol
CID 87255802
3-(1-ethoxyethoxymethyl)heptane
CID 173293823
2,2-bis(2-ethylhexoxy)ethanol
CID 118435982
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
3-propoxyheptane
CID 91289422
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-3-yloxymethyl)heptane?
The IUPAC name of 3-(heptan-3-yloxymethyl)heptane (CID 90211738) is 3-(heptan-3-yloxymethyl)heptane.
What is the SMILES notation for 3-(heptan-3-yloxymethyl)heptane?
The canonical SMILES for 3-(heptan-3-yloxymethyl)heptane is CCCCC(CC)COC(CC)CCCC.
What is the InChIKey of 3-(heptan-3-yloxymethyl)heptane?
The InChIKey is MXFADYRLSPCAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of 3-(heptan-3-yloxymethyl)heptane?
3-(heptan-3-yloxymethyl)heptane has a molecular weight of 228.42 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-3-yloxymethyl)heptane is sourced from PubChem (CID 90211738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).