2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol

C19H40O2 — CID 23628776

IUPAC2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
SMILESCCCC[C@H](CC)CC(CO)(CO)C[C@@H](CC)CCCC
InChIInChI=1S/C19H40O2/c1-5-9-11-17(7-3)13-19(15-20,16-21)14-18(8-4)12-10-6-2/h17-18,20-21H,5-16H2,1-4H3/t17-,18-/m0/s1
InChIKeyXCBWOAGYCNONLV-ROUUACIJSA-N
MW300.53 g/mol
LogP5.17
Rot. Bonds14

About 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol

2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol (PubChem CID 23628776) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
PubChem CID23628776
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
SMILESCCCC[C@H](CC)CC(CO)(CO)C[C@@H](CC)CCCC
InChIInChI=1S/C19H40O2/c1-5-9-11-17(7-3)13-19(15-20,16-21)14-18(8-4)12-10-6-2/h17-18,20-21H,5-16H2,1-4H3/t17-,18-/m0/s1
InChIKeyXCBWOAGYCNONLV-ROUUACIJSA-N
XLogP5.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 86602

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol?
The IUPAC name of 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol (CID 23628776) is 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol is CCCC[C@H](CC)CC(CO)(CO)C[C@@H](CC)CCCC.
What is the InChIKey of 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol?
The InChIKey is XCBWOAGYCNONLV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H40O2/c1-5-9-11-17(7-3)13-19(15-20,16-21)14-18(8-4)12-10-6-2/h17-18,20-21H,5-16H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol?
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol has a molecular weight of 300.53 g/mol, XLogP of 5.17, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol is sourced from PubChem (CID 23628776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).