1-pentoxy-3-prop-2-ynoxypropan-2-ol

C11H20O3 — CID 53428013

IUPAC1-pentoxy-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)COCCCCC
InChIInChI=1S/C11H20O3/c1-3-5-6-8-14-10-11(12)9-13-7-4-2/h2,11-12H,3,5-10H2,1H3
InChIKeyUJRKXWYYHPBHSH-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.20
Rot. Bonds9

About 1-pentoxy-3-prop-2-ynoxypropan-2-ol

1-pentoxy-3-prop-2-ynoxypropan-2-ol (PubChem CID 53428013) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-pentoxy-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-pentoxy-3-prop-2-ynoxypropan-2-ol
PubChem CID53428013
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-pentoxy-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)COCCCCC
InChIInChI=1S/C11H20O3/c1-3-5-6-8-14-10-11(12)9-13-7-4-2/h2,11-12H,3,5-10H2,1H3
InChIKeyUJRKXWYYHPBHSH-UHFFFAOYSA-N
XLogP1.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-pentoxy-3-prop-2-ynoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane
CID 101354147
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
(2R)-1-fluoro-3-pentoxypropan-2-ol
CID 55250339
(2S)-1-octoxybutan-2-ol
CID 88988399
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
1-icosoxybutan-2-ol
CID 58176389
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-(prop-2-ynoxymethoxy)decane
CID 156529651

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-pentoxy-3-prop-2-ynoxypropan-2-ol (CID 53428013) is 1-pentoxy-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-pentoxy-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-pentoxy-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)COCCCCC.
What is the InChIKey of 1-pentoxy-3-prop-2-ynoxypropan-2-ol?
The InChIKey is UJRKXWYYHPBHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-6-8-14-10-11(12)9-13-7-4-2/h2,11-12H,3,5-10H2,1H3.
What are the key properties of 1-pentoxy-3-prop-2-ynoxypropan-2-ol?
1-pentoxy-3-prop-2-ynoxypropan-2-ol has a molecular weight of 200.28 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 53428013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).