7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol

C21H42O4 — CID 144843588

IUPAC7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol
SMILESC=CC(O)CC(O)CC(CCCCC(C)CC(C)CC)OC(C)(C)O
InChIInChI=1S/C21H42O4/c1-7-16(3)13-17(4)11-9-10-12-20(25-21(5,6)24)15-19(23)14-18(22)8-2/h8,16-20,22-24H,2,7,9-15H2,1,3-6H3
InChIKeyBVMFRNVEGDOVLQ-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.42
Rot. Bonds15

About 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol

7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol (PubChem CID 144843588) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol.

Molecular Properties

Compound Name7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol
PubChem CID144843588
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol
SMILESC=CC(O)CC(O)CC(CCCCC(C)CC(C)CC)OC(C)(C)O
InChIInChI=1S/C21H42O4/c1-7-16(3)13-17(4)11-9-10-12-20(25-21(5,6)24)15-19(23)14-18(22)8-2/h8,16-20,22-24H,2,7,9-15H2,1,3-6H3
InChIKeyBVMFRNVEGDOVLQ-UHFFFAOYSA-N
XLogP4.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol?
The IUPAC name of 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol (CID 144843588) is 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol.
What is the SMILES notation for 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol?
The canonical SMILES for 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol is C=CC(O)CC(O)CC(CCCCC(C)CC(C)CC)OC(C)(C)O.
What is the InChIKey of 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol?
The InChIKey is BVMFRNVEGDOVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-7-16(3)13-17(4)11-9-10-12-20(25-21(5,6)24)15-19(23)14-18(22)8-2/h8,16-20,22-24H,2,7,9-15H2,1,3-6H3.
What are the key properties of 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol?
7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol has a molecular weight of 358.56 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol is sourced from PubChem (CID 144843588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).