5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol

C29H62O3 — CID 18962822

IUPAC5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol
SMILESCC(O)CO.CCCCCC(CC)C(CCC)COCC(CCC)C(CC)CCCCC
InChIInChI=1S/C26H54O.C3H8O2/c1-7-13-15-19-23(11-5)25(17-9-3)21-27-22-26(18-10-4)24(12-6)20-16-14-8-2;1-3(5)2-4/h23-26H,7-22H2,1-6H3;3-5H,2H2,1H3
InChIKeyUZJKQRRPLBTHJU-UHFFFAOYSA-N
MW458.81 g/mol
LogP8.41
Rot. Bonds21

About 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol

5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol (PubChem CID 18962822) has the molecular formula C29H62O3 and a molecular weight of 458.81 g/mol. Its IUPAC name is 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol.

Molecular Properties

Compound Name5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol
PubChem CID18962822
Molecular FormulaC29H62O3
Molecular Weight458.81 g/mol
Exact Mass458.47
IUPAC Name5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol
SMILESCC(O)CO.CCCCCC(CC)C(CCC)COCC(CCC)C(CC)CCCCC
InChIInChI=1S/C26H54O.C3H8O2/c1-7-13-15-19-23(11-5)25(17-9-3)21-27-22-26(18-10-4)24(12-6)20-16-14-8-2;1-3(5)2-4/h23-26H,7-22H2,1-6H3;3-5H,2H2,1H3
InChIKeyUZJKQRRPLBTHJU-UHFFFAOYSA-N
XLogP8.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.81
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-ylheptan-1-ol
CID 86041006
7-ethyl-6-propyltridecane
CID 530352
7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol
CID 88834941
4-ethyl-3-methylundecane
CID 57279647
3-propylnonane-1,2-diol
CID 142914720
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720
2-pentan-2-ylnonan-1-ol
CID 23316007
4-ethyl-5-pentan-2-yldecane
CID 123912945
9,10-diethyloctadecane
CID 530164
4,5-diethylnonane
CID 21188862
5-ethyl-6-methyloctan-1-ol
CID 89076022
6-ethyl-2-methyl-7-propylpentadecane
CID 123507470

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol?
The IUPAC name of 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol (CID 18962822) is 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol.
What is the SMILES notation for 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol?
The canonical SMILES for 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol is CC(O)CO.CCCCCC(CC)C(CCC)COCC(CCC)C(CC)CCCCC.
What is the InChIKey of 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol?
The InChIKey is UZJKQRRPLBTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O.C3H8O2/c1-7-13-15-19-23(11-5)25(17-9-3)21-27-22-26(18-10-4)24(12-6)20-16-14-8-2;1-3(5)2-4/h23-26H,7-22H2,1-6H3;3-5H,2H2,1H3.
What are the key properties of 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol?
5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol has a molecular weight of 458.81 g/mol, XLogP of 8.41, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[(3-ethyl-2-propyloctoxy)methyl]decane;propane-1,2-diol is sourced from PubChem (CID 18962822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).