but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene

C29H38O — CID 145049447

IUPACbut-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene
SMILESC=CCC.CC(C)c1cccc2ccccc12.COc1cccc2c1CCC(C)C2
InChIInChI=1S/C13H14.C12H16O.C4H8/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-3-4-2/h3-10H,1-2H3;3-5,9H,6-8H2,1-2H3;3H,1,4H2,2H3
InChIKeyXIXBMZGLSQYYNW-UHFFFAOYSA-N
MW402.62 g/mol
LogP8.37
Rot. Bonds3

About but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene

but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene (PubChem CID 145049447) has the molecular formula C29H38O and a molecular weight of 402.62 g/mol. Its IUPAC name is but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene.

Molecular Properties

Compound Namebut-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene
PubChem CID145049447
Molecular FormulaC29H38O
Molecular Weight402.62 g/mol
Exact Mass402.29
IUPAC Namebut-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene
SMILESC=CCC.CC(C)c1cccc2ccccc12.COc1cccc2c1CCC(C)C2
InChIInChI=1S/C13H14.C12H16O.C4H8/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-3-4-2/h3-10H,1-2H3;3-5,9H,6-8H2,1-2H3;3H,1,4H2,2H3
InChIKeyXIXBMZGLSQYYNW-UHFFFAOYSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 143917260
(2S)-8-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 67639312
ethane;2-methyl-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 143482609
butane;1-propan-2-ylnaphthalene
CID 157253186
1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylethanamine
CID 105474792
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
(2R)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10656511
5-ethyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene
CID 166553359
5-ethenyl-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 177206277
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
ethane;5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 165394416
5-methoxy-N-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 73455275

Frequently Asked Questions

What is the IUPAC name of but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene?
The IUPAC name of but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene (CID 145049447) is but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene.
What is the SMILES notation for but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene?
The canonical SMILES for but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene is C=CCC.CC(C)c1cccc2ccccc12.COc1cccc2c1CCC(C)C2.
What is the InChIKey of but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene?
The InChIKey is XIXBMZGLSQYYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H16O.C4H8/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-3-4-2/h3-10H,1-2H3;3-5,9H,6-8H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene?
but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene has a molecular weight of 402.62 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene is sourced from PubChem (CID 145049447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).