1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one

C16H22O2 — CID 163761751

IUPAC1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one
SMILESC=C(CCc1ccc(COC)cc1)C(=O)CCC
InChIInChI=1S/C16H22O2/c1-4-5-16(17)13(2)6-7-14-8-10-15(11-9-14)12-18-3/h8-11H,2,4-7,12H2,1,3H3
InChIKeyLYTLNUADYFMDOX-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.69
Rot. Bonds8

About 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one

1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one (PubChem CID 163761751) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one
PubChem CID163761751
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one
SMILESC=C(CCc1ccc(COC)cc1)C(=O)CCC
InChIInChI=1S/C16H22O2/c1-4-5-16(17)13(2)6-7-14-8-10-15(11-9-14)12-18-3/h8-11H,2,4-7,12H2,1,3H3
InChIKeyLYTLNUADYFMDOX-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylidene-6-phenylhexan-3-one
CID 13485260
[4-(methoxymethyl)phenyl]methyl carbamate
CID 175563517
1-chloro-4-(3-methylidenehexyl)benzene
CID 166967432
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione
CID 10907869
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
1-ethenyl-4-hexylbenzene;1-ethenyl-4-(methoxymethyl)benzene
CID 157182704
(4-ethoxyphenyl)methanol;1-(methoxymethyl)-4-propylbenzene
CID 143376124
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one?
The IUPAC name of 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one (CID 163761751) is 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one.
What is the SMILES notation for 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one?
The canonical SMILES for 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one is C=C(CCc1ccc(COC)cc1)C(=O)CCC.
What is the InChIKey of 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one?
The InChIKey is LYTLNUADYFMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-5-16(17)13(2)6-7-14-8-10-15(11-9-14)12-18-3/h8-11H,2,4-7,12H2,1,3H3.
What are the key properties of 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one?
1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one is sourced from PubChem (CID 163761751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).