2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one

C10H14O2 — CID 24795830

IUPAC2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one
SMILESC/C=C/CC1=C(O)CCCC1=O
InChIInChI=1S/C10H14O2/c1-2-3-5-8-9(11)6-4-7-10(8)12/h2-3,11H,4-7H2,1H3/b3-2+
InChIKeyVDBIJXBVICYAFU-NSCUHMNNSA-N
MW166.22 g/mol
LogP2.52
Rot. Bonds2

About 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one

2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 24795830) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID24795830
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one
SMILESC/C=C/CC1=C(O)CCCC1=O
InChIInChI=1S/C10H14O2/c1-2-3-5-8-9(11)6-4-7-10(8)12/h2-3,11H,4-7H2,1H3/b3-2+
InChIKeyVDBIJXBVICYAFU-NSCUHMNNSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one (CID 24795830) is 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one is C/C=C/CC1=C(O)CCCC1=O.
What is the InChIKey of 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is VDBIJXBVICYAFU-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-5-8-9(11)6-4-7-10(8)12/h2-3,11H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one?
2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 24795830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).