1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol

C19H24O5 — CID 21365398

IUPAC1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
SMILESC=COC#COc1ccc(C2OC(CC)CC(CC(C)O)O2)cc1
InChIInChI=1S/C19H24O5/c1-4-16-13-18(12-14(3)20)24-19(23-16)15-6-8-17(9-7-15)22-11-10-21-5-2/h5-9,14,16,18-20H,2,4,12-13H2,1,3H3
InChIKeyBUTOBWZLKYKXGP-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol

1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol (PubChem CID 21365398) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
PubChem CID21365398
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
SMILESC=COC#COc1ccc(C2OC(CC)CC(CC(C)O)O2)cc1
InChIInChI=1S/C19H24O5/c1-4-16-13-18(12-14(3)20)24-19(23-16)15-6-8-17(9-7-15)22-11-10-21-5-2/h5-9,14,16,18-20H,2,4,12-13H2,1,3H3
InChIKeyBUTOBWZLKYKXGP-UHFFFAOYSA-N
XLogP3.50
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethenoxyethoxy)phenyl]-4,6-diethyl-1,3-dioxane
CID 21026948
butan-2-ol;4-ethyl-6-methyl-2-phenyl-1,3-dioxane
CID 91399868
1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol
CID 89293321
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
2-(4,6-diethyl-1,3-dioxan-2-yl)phenol
CID 126548901
carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane
CID 161049218
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
CID 91574002
(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 56849902
4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
CID 23561892
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol
CID 126546023
3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
CID 126765674

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
The IUPAC name of 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol (CID 21365398) is 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
The canonical SMILES for 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol is C=COC#COc1ccc(C2OC(CC)CC(CC(C)O)O2)cc1.
What is the InChIKey of 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
The InChIKey is BUTOBWZLKYKXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-16-13-18(12-14(3)20)24-19(23-16)15-6-8-17(9-7-15)22-11-10-21-5-2/h5-9,14,16,18-20H,2,4,12-13H2,1,3H3.
What are the key properties of 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol has a molecular weight of 332.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol is sourced from PubChem (CID 21365398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).