[6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol

C17H32O4 — CID 123871607

IUPAC[6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol
SMILESC=CC(C)C1CC(CC(C)CC)OCC(CO)(CO)CO1
InChIInChI=1S/C17H32O4/c1-5-13(3)7-15-8-16(14(4)6-2)21-12-17(9-18,10-19)11-20-15/h6,13-16,18-19H,2,5,7-12H2,1,3-4H3
InChIKeyLTEJNBJGDPIUCR-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.39
Rot. Bonds7

About [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol

[6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol (PubChem CID 123871607) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol.

Molecular Properties

Compound Name[6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol
PubChem CID123871607
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol
SMILESC=CC(C)C1CC(CC(C)CC)OCC(CO)(CO)CO1
InChIInChI=1S/C17H32O4/c1-5-13(3)7-15-8-16(14(4)6-2)21-12-17(9-18,10-19)11-20-15/h6,13-16,18-19H,2,5,7-12H2,1,3-4H3
InChIKeyLTEJNBJGDPIUCR-UHFFFAOYSA-N
XLogP2.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,8R,9R)-5,8-bis(ethenyl)-2,11-dimethyldodecane-4,9-diol
CID 9971038
(3S,4S,7R,8R)-4,7-bis(ethenyl)-2,9-dimethyldecane-3,8-diol
CID 10015198
(5S,6S,9R,10R)-6,9-bis(ethenyl)tetradecane-5,10-diol
CID 10107840
(1R,3R)-1-[(1R,2R)-2-methylcyclopropyl]hex-5-ene-1,3-diol;(1R,3S)-1-[(1R,2R)-2-methylcyclopropyl]hex-5-ene-1,3-diol
CID 145945169
(10R,11S)-11-ethenyl-13-methyltetradecane-1,10-diol
CID 164669241
(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol
CID 56653505
(2R,4S)-3-butoxy-1-cyclohexyl-2,4-dimethylhex-5-en-1-ol
CID 89185131
7-[2-[3-(1,6-Dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol
CID 90788135
(2R)-1-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol
CID 121338916
[6-But-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol
CID 123836518
8-Hexoxy-4,8-dimethylnon-1-en-3-ol
CID 134207770
4,8-Dimethyl-8-pentoxynon-1-en-3-ol
CID 134207773

Frequently Asked Questions

What is the IUPAC name of [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol?
The IUPAC name of [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol (CID 123871607) is [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol.
What is the SMILES notation for [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol?
The canonical SMILES for [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol is C=CC(C)C1CC(CC(C)CC)OCC(CO)(CO)CO1.
What is the InChIKey of [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol?
The InChIKey is LTEJNBJGDPIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-13(3)7-15-8-16(14(4)6-2)21-12-17(9-18,10-19)11-20-15/h6,13-16,18-19H,2,5,7-12H2,1,3-4H3.
What are the key properties of [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol?
[6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol has a molecular weight of 300.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-but-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol is sourced from PubChem (CID 123871607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).