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

C18H30O3 — CID 143287004

IUPAC1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCCC(O)(CC)CO[C@@H](C)C1=CCC2C(=O)CCCC12C
InChIInChI=1S/C18H30O3/c1-5-18(20,6-2)12-21-13(3)14-9-10-15-16(19)8-7-11-17(14,15)4/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-,15?,17?/m0/s1
InChIKeyHYUYUDRPZNNAPS-KTAKPFMOSA-N
MW294.44 g/mol
LogP3.65
Rot. Bonds6

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

1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 143287004) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID143287004
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCCC(O)(CC)CO[C@@H](C)C1=CCC2C(=O)CCCC12C
InChIInChI=1S/C18H30O3/c1-5-18(20,6-2)12-21-13(3)14-9-10-15-16(19)8-7-11-17(14,15)4/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-,15?,17?/m0/s1
InChIKeyHYUYUDRPZNNAPS-KTAKPFMOSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.65
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 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 143287004) is 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is CCC(O)(CC)CO[C@@H](C)C1=CCC2C(=O)CCCC12C.
What is the InChIKey of 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is HYUYUDRPZNNAPS-KTAKPFMOSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-18(20,6-2)12-21-13(3)14-9-10-15-16(19)8-7-11-17(14,15)4/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-,15?,17?/m0/s1.
What are the key properties of 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 294.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-ethyl-2-hydroxybutoxy)ethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 143287004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).