3-methylbutan-2-yloxy(tridecoxy)methanol

C19H40O3 — CID 172566748

IUPAC3-methylbutan-2-yloxy(tridecoxy)methanol
SMILESCCCCCCCCCCCCCOC(O)OC(C)C(C)C
InChIInChI=1S/C19H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20)22-18(4)17(2)3/h17-20H,5-16H2,1-4H3
InChIKeyPJGAJZIQMDRVMK-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.65
Rot. Bonds16

About 3-methylbutan-2-yloxy(tridecoxy)methanol

3-methylbutan-2-yloxy(tridecoxy)methanol (PubChem CID 172566748) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-methylbutan-2-yloxy(tridecoxy)methanol.

Molecular Properties

Compound Name3-methylbutan-2-yloxy(tridecoxy)methanol
PubChem CID172566748
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name3-methylbutan-2-yloxy(tridecoxy)methanol
SMILESCCCCCCCCCCCCCOC(O)OC(C)C(C)C
InChIInChI=1S/C19H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20)22-18(4)17(2)3/h17-20H,5-16H2,1-4H3
InChIKeyPJGAJZIQMDRVMK-UHFFFAOYSA-N
XLogP5.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-heptacontoxyethanol
CID 169098461
1-(1-hexoxyethoxy)ethanol
CID 22559456
icosoxymethanediol
CID 175975847
1-pentoxyethanol
CID 19598527
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-amino-1-octoxypropan-2-ol
CID 174604466
CID 136849236
CID 136849236
1-undecoxybutan-1-ol
CID 139971924
CID 136849214
CID 136849214

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yloxy(tridecoxy)methanol?
The IUPAC name of 3-methylbutan-2-yloxy(tridecoxy)methanol (CID 172566748) is 3-methylbutan-2-yloxy(tridecoxy)methanol.
What is the SMILES notation for 3-methylbutan-2-yloxy(tridecoxy)methanol?
The canonical SMILES for 3-methylbutan-2-yloxy(tridecoxy)methanol is CCCCCCCCCCCCCOC(O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yloxy(tridecoxy)methanol?
The InChIKey is PJGAJZIQMDRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20)22-18(4)17(2)3/h17-20H,5-16H2,1-4H3.
What are the key properties of 3-methylbutan-2-yloxy(tridecoxy)methanol?
3-methylbutan-2-yloxy(tridecoxy)methanol has a molecular weight of 316.53 g/mol, XLogP of 5.65, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yloxy(tridecoxy)methanol is sourced from PubChem (CID 172566748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).