2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one

C17H22O2 — CID 68643107

IUPAC2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCCCOc1cccc(C=C2CCCCC2=O)c1
InChIInChI=1S/C17H22O2/c1-2-3-11-19-16-9-6-7-14(13-16)12-15-8-4-5-10-17(15)18/h6-7,9,12-13H,2-5,8,10-11H2,1H3
InChIKeyLNYIVIKGDDPXMF-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.39
Rot. Bonds5

About 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one

2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 68643107) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID68643107
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCCCOc1cccc(C=C2CCCCC2=O)c1
InChIInChI=1S/C17H22O2/c1-2-3-11-19-16-9-6-7-14(13-16)12-15-8-4-5-10-17(15)18/h6-7,9,12-13H,2-5,8,10-11H2,1H3
InChIKeyLNYIVIKGDDPXMF-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]cyclohexan-1-one
CID 22796952
2-[(3-butylphenyl)methylidene]cyclohexan-1-one
CID 68642737
2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642665
(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642663
(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
CID 68642997
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
3-butoxybenzaldehyde;ethane
CID 91380350
(2E)-2-[(2-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 68643101
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one (CID 68643107) is 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one is CCCCOc1cccc(C=C2CCCCC2=O)c1.
What is the InChIKey of 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is LNYIVIKGDDPXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-11-19-16-9-6-7-14(13-16)12-15-8-4-5-10-17(15)18/h6-7,9,12-13H,2-5,8,10-11H2,1H3.
What are the key properties of 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one?
2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68643107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).