3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol

C14H26O4 — CID 85433438

IUPAC3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
SMILESCCCCC1=CC(COC)C(COC)C(O)C1O
InChIInChI=1S/C14H26O4/c1-4-5-6-10-7-11(8-17-2)12(9-18-3)14(16)13(10)15/h7,11-16H,4-6,8-9H2,1-3H3
InChIKeyTUVGKNNUUIHKAG-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.36
Rot. Bonds7

About 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol

3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol (PubChem CID 85433438) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
PubChem CID85433438
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
SMILESCCCCC1=CC(COC)C(COC)C(O)C1O
InChIInChI=1S/C14H26O4/c1-4-5-6-10-7-11(8-17-2)12(9-18-3)14(16)13(10)15/h7,11-16H,4-6,8-9H2,1-3H3
InChIKeyTUVGKNNUUIHKAG-UHFFFAOYSA-N
XLogP1.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.36
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

(1R,2S)-3-butylcyclobut-3-ene-1,2-diol
CID 15001736
(1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
CID 10536602
(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
CID 10564416
(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(2-methylprop-1-enyl)cyclohex-3-en-1-ol
CID 101241984
(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol
CID 12035097
(2S,3R)-2-butyl-3-(methoxymethyl)oxirane
CID 15326198
(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 101071845
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582
(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol
CID 10634454
[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate
CID 101205202
2-(methoxymethyl)-3-pentyloxirane
CID 18795099
3-amino-2-ethyl-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 58884401

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
The IUPAC name of 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol (CID 85433438) is 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol is CCCCC1=CC(COC)C(COC)C(O)C1O.
What is the InChIKey of 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
The InChIKey is TUVGKNNUUIHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-10-7-11(8-17-2)12(9-18-3)14(16)13(10)15/h7,11-16H,4-6,8-9H2,1-3H3.
What are the key properties of 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol has a molecular weight of 258.36 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 85433438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).