2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one

C20H28O2 — CID 139920993

IUPAC2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCCCCC)c2c1CCCC2
InChIInChI=1S/C20H28O2/c1-4-6-9-14-22-19-13-12-18(20(21)15(3)5-2)16-10-7-8-11-17(16)19/h12-13H,3-11,14H2,1-2H3
InChIKeyKEWNKJJYZVETAM-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.28
Rot. Bonds8

About 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one

2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one (PubChem CID 139920993) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
PubChem CID139920993
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCCCCC)c2c1CCCC2
InChIInChI=1S/C20H28O2/c1-4-6-9-14-22-19-13-12-18(20(21)15(3)5-2)16-10-7-8-11-17(16)19/h12-13H,3-11,14H2,1-2H3
InChIKeyKEWNKJJYZVETAM-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.28
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

2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 139924559
2-pentoxyterephthalic acid
CID 86182031
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
2,3,4-tridodecoxybenzamide
CID 172754331
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
2-octadecoxyterephthalic acid
CID 142668937
2-[(4-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
CID 139921060
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
CID 139921028
5-butoxy-1,2,3,4-tetrahydronaphthalene
CID 57014002

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
The IUPAC name of 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one (CID 139920993) is 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
The canonical SMILES for 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one is C=C(CC)C(=O)c1ccc(OCCCCC)c2c1CCCC2.
What is the InChIKey of 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
The InChIKey is KEWNKJJYZVETAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-4-6-9-14-22-19-13-12-18(20(21)15(3)5-2)16-10-7-8-11-17(16)19/h12-13H,3-11,14H2,1-2H3.
What are the key properties of 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one has a molecular weight of 300.44 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 139920993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).