1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol

C19H38O2 — CID 134864030

IUPAC1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol
SMILESCCCCCCCCCC(O)[C@@H]1O[C@@H]1CCCCC(C)C
InChIInChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-14-17(20)19-18(21-19)15-12-11-13-16(2)3/h16-20H,4-15H2,1-3H3/t17?,18-,19+/m1/s1
InChIKeyCJZCKNOAOUINID-CPSIJMPNSA-N
MW298.51 g/mol
LogP5.47
Rot. Bonds14

About 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol

1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol (PubChem CID 134864030) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol.

Molecular Properties

Compound Name1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol
PubChem CID134864030
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol
SMILESCCCCCCCCCC(O)[C@@H]1O[C@@H]1CCCCC(C)C
InChIInChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-14-17(20)19-18(21-19)15-12-11-13-16(2)3/h16-20H,4-15H2,1-3H3/t17?,18-,19+/m1/s1
InChIKeyCJZCKNOAOUINID-CPSIJMPNSA-N
XLogP5.47
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Isosteareth-2
CID 10991978
Monoisostearyl glyceryl ether
CID 9862975
Isostearyl glyceryl pentaerythrityl ether
CID 133065424
Archaeol
CID 446373
2-(Hexadecyloxymethyl)-1,2-decanediol
CID 452118
Gdgt0
CID 13870146
Macrocyclic archaeol
CID 165415511
Oxiranemethanol, 3-methyl-3-(4,8,12-trimethyltridecyl)-
CID 10990611
(2-Tetradecyloxiran-2-YL)methanol
CID 13226348
Caldarchaeol
CID 5771745
11-Methyl-1,2-heptadecanediol
CID 42607318
13-Methylnonadecane-1,2-diol
CID 42607320

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol?
The IUPAC name of 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol (CID 134864030) is 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol.
What is the SMILES notation for 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol?
The canonical SMILES for 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol is CCCCCCCCCC(O)[C@@H]1O[C@@H]1CCCCC(C)C.
What is the InChIKey of 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol?
The InChIKey is CJZCKNOAOUINID-CPSIJMPNSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-14-17(20)19-18(21-19)15-12-11-13-16(2)3/h16-20H,4-15H2,1-3H3/t17?,18-,19+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol?
1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol has a molecular weight of 298.51 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]decan-1-ol is sourced from PubChem (CID 134864030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).