ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

C21H40O3 — CID 143286965

IUPACethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCC.CC.CCC(O)(CC)COCC1=CCC2C(=O)CCCC12C
InChIInChI=1S/C17H28O3.2C2H6/c1-4-17(19,5-2)12-20-11-13-8-9-14-15(18)7-6-10-16(13,14)3;2*1-2/h8,14,19H,4-7,9-12H2,1-3H3;2*1-2H3
InChIKeyWYUICVWYRFDJFF-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.31
Rot. Bonds6

About ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 143286965) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Nameethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID143286965
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nameethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCC.CC.CCC(O)(CC)COCC1=CCC2C(=O)CCCC12C
InChIInChI=1S/C17H28O3.2C2H6/c1-4-17(19,5-2)12-20-11-13-8-9-14-15(18)7-6-10-16(13,14)3;2*1-2/h8,14,19H,4-7,9-12H2,1-3H3;2*1-2H3
InChIKeyWYUICVWYRFDJFF-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 143286965) is ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is CC.CC.CCC(O)(CC)COCC1=CCC2C(=O)CCCC12C.
What is the InChIKey of ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is WYUICVWYRFDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.2C2H6/c1-4-17(19,5-2)12-20-11-13-8-9-14-15(18)7-6-10-16(13,14)3;2*1-2/h8,14,19H,4-7,9-12H2,1-3H3;2*1-2H3.
What are the key properties of ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 340.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2-ethyl-2-hydroxybutoxy)methyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 143286965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).