(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one

C16H20O — CID 67714279

IUPAC(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(C(C)C)cc2C1=O
InChIInChI=1S/C16H20O/c1-4-5-6-14-9-13-8-7-12(11(2)3)10-15(13)16(14)17/h4-5,7-8,10-11,14H,6,9H2,1-3H3/t14-/m0/s1
InChIKeyKHHYIJIKILQMRW-AWEZNQCLSA-N
MW228.34 g/mol
LogP4.13
Rot. Bonds3

About (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one

(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one (PubChem CID 67714279) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one
PubChem CID67714279
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(C(C)C)cc2C1=O
InChIInChI=1S/C16H20O/c1-4-5-6-14-9-13-8-7-12(11(2)3)10-15(13)16(14)17/h4-5,7-8,10-11,14H,6,9H2,1-3H3/t14-/m0/s1
InChIKeyKHHYIJIKILQMRW-AWEZNQCLSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one (CID 67714279) is (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one is CC=CC[C@H]1Cc2ccc(C(C)C)cc2C1=O.
What is the InChIKey of (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one?
The InChIKey is KHHYIJIKILQMRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20O/c1-4-5-6-14-9-13-8-7-12(11(2)3)10-15(13)16(14)17/h4-5,7-8,10-11,14H,6,9H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one?
(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one has a molecular weight of 228.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 67714279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).