2-(2-ethylhexoxy)-1-octoxypropan-1-ol

C19H40O3 — CID 87255804

IUPAC2-(2-ethylhexoxy)-1-octoxypropan-1-ol
SMILESCCCCCCCCOC(O)C(C)OCC(CC)CCCC
InChIInChI=1S/C19H40O3/c1-5-8-10-11-12-13-15-21-19(20)17(4)22-16-18(7-3)14-9-6-2/h17-20H,5-16H2,1-4H3
InChIKeyVSGRUAAZYRLFQH-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.30
Rot. Bonds16

About 2-(2-ethylhexoxy)-1-octoxypropan-1-ol

2-(2-ethylhexoxy)-1-octoxypropan-1-ol (PubChem CID 87255804) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-1-octoxypropan-1-ol.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-1-octoxypropan-1-ol
PubChem CID87255804
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name2-(2-ethylhexoxy)-1-octoxypropan-1-ol
SMILESCCCCCCCCOC(O)C(C)OCC(CC)CCCC
InChIInChI=1S/C19H40O3/c1-5-8-10-11-12-13-15-21-19(20)17(4)22-16-18(7-3)14-9-6-2/h17-20H,5-16H2,1-4H3
InChIKeyVSGRUAAZYRLFQH-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
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

1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate
CID 88614937
1-(2-hexyldecoxy)ethanol
CID 21270603
3-(1-ethoxyethoxymethyl)henhectane
CID 172814053
3-(difluoromethoxymethyl)heptane
CID 162429038
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-[2-(2-ethylhexoxy)ethoxy]decan-2-ol
CID 165350340
2-ethylhexyl pentadecyl carbonate
CID 91693131
3-(2-ethylhexoxy)hexane-2,5-diol
CID 123693494
1-heptacontoxyethanol
CID 169098461
3-(1-ethoxyethoxymethyl)heptane
CID 173293823
2,2-bis(2-ethylhexoxy)ethanol
CID 118435982

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-1-octoxypropan-1-ol?
The IUPAC name of 2-(2-ethylhexoxy)-1-octoxypropan-1-ol (CID 87255804) is 2-(2-ethylhexoxy)-1-octoxypropan-1-ol.
What is the SMILES notation for 2-(2-ethylhexoxy)-1-octoxypropan-1-ol?
The canonical SMILES for 2-(2-ethylhexoxy)-1-octoxypropan-1-ol is CCCCCCCCOC(O)C(C)OCC(CC)CCCC.
What is the InChIKey of 2-(2-ethylhexoxy)-1-octoxypropan-1-ol?
The InChIKey is VSGRUAAZYRLFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-5-8-10-11-12-13-15-21-19(20)17(4)22-16-18(7-3)14-9-6-2/h17-20H,5-16H2,1-4H3.
What are the key properties of 2-(2-ethylhexoxy)-1-octoxypropan-1-ol?
2-(2-ethylhexoxy)-1-octoxypropan-1-ol has a molecular weight of 316.53 g/mol, XLogP of 5.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-1-octoxypropan-1-ol is sourced from PubChem (CID 87255804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).