2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol

C11H22O3 — CID 79450037

IUPAC2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CC1CCOCC1
InChIInChI=1S/C11H22O3/c1-2-11(8-12,9-13)7-10-3-5-14-6-4-10/h10,12-13H,2-9H2,1H3
InChIKeyNMFUISCEDPDPOA-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.18
Rot. Bonds5

About 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol

2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol (PubChem CID 79450037) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
PubChem CID79450037
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CC1CCOCC1
InChIInChI=1S/C11H22O3/c1-2-11(8-12,9-13)7-10-3-5-14-6-4-10/h10,12-13H,2-9H2,1H3
InChIKeyNMFUISCEDPDPOA-UHFFFAOYSA-N
XLogP1.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylmethyl)-2-ethylpropane-1,3-diol
CID 79449950
2-methyl-2-(oxan-4-ylmethyl)butan-1-ol
CID 66058541
2-(cyclopentylmethyl)-2-ethylbutan-1-ol
CID 66058711
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyloxirane;oxirane
CID 6451422
4-[2-(bromomethyl)-2-methylbutyl]oxane
CID 66050045
oxan-4-ylmethanol
CID 2773573
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(oxan-4-yl)propanamide
CID 109481380
3-(oxolan-3-ylmethyl)pentan-3-ol
CID 14783553
(2R)-4-(oxan-4-yl)butan-2-ol
CID 94422374
(2S)-4-(oxan-4-yl)butan-2-ol
CID 94422373
4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane
CID 79447305
2,2-dimethyl-3-(oxan-4-yl)propanal
CID 87406928

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol (CID 79450037) is 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol is CCC(CO)(CO)CC1CCOCC1.
What is the InChIKey of 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol?
The InChIKey is NMFUISCEDPDPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-2-11(8-12,9-13)7-10-3-5-14-6-4-10/h10,12-13H,2-9H2,1H3.
What are the key properties of 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol?
2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol has a molecular weight of 202.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol is sourced from PubChem (CID 79450037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).