[3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol

C28H38O4 — CID 123323757

IUPAC[3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol
SMILESC=CC(C)(C)CC(C)(C)C1OC(CO)C(Oc2ccc(C)cc2)C1Oc1ccc(C)cc1
InChIInChI=1S/C28H38O4/c1-8-27(4,5)18-28(6,7)26-25(31-22-15-11-20(3)12-16-22)24(23(17-29)32-26)30-21-13-9-19(2)10-14-21/h8-16,23-26,29H,1,17-18H2,2-7H3
InChIKeyFEBLESYMBXCUON-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.89
Rot. Bonds9

About [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol

[3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol (PubChem CID 123323757) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol
PubChem CID123323757
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol
SMILESC=CC(C)(C)CC(C)(C)C1OC(CO)C(Oc2ccc(C)cc2)C1Oc1ccc(C)cc1
InChIInChI=1S/C28H38O4/c1-8-27(4,5)18-28(6,7)26-25(31-22-15-11-20(3)12-16-22)24(23(17-29)32-26)30-21-13-9-19(2)10-14-21/h8-16,23-26,29H,1,17-18H2,2-7H3
InChIKeyFEBLESYMBXCUON-UHFFFAOYSA-N
XLogP5.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,4-dinaphthalen-1-yloxy-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol
CID 123959299
2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-ol
CID 76682354
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 87814878
[(2R,3R,4R,5R)-3,4-bis(4-methoxyphenoxy)-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 150771199
1-methyl-4-(2-methylbut-3-en-2-yloxy)benzene
CID 578552
[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 140687759
[(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol
CID 71515876
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-(4-phenylphenoxy)oxane-2,4,5-triol
CID 71077860

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol?
The IUPAC name of [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol (CID 123323757) is [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol.
What is the SMILES notation for [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol?
The canonical SMILES for [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol is C=CC(C)(C)CC(C)(C)C1OC(CO)C(Oc2ccc(C)cc2)C1Oc1ccc(C)cc1.
What is the InChIKey of [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol?
The InChIKey is FEBLESYMBXCUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-8-27(4,5)18-28(6,7)26-25(31-22-15-11-20(3)12-16-22)24(23(17-29)32-26)30-21-13-9-19(2)10-14-21/h8-16,23-26,29H,1,17-18H2,2-7H3.
What are the key properties of [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol?
[3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol has a molecular weight of 438.61 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(4-methylphenoxy)-5-(2,4,4-trimethylhex-5-en-2-yl)oxolan-2-yl]methanol is sourced from PubChem (CID 123323757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).