7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal

C28H30O6 — CID 160655191

IUPAC7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal
SMILESO=C1C=Cc2ccc(OCCCCO)cc2C1.O=CCCCOc1ccc2c(c1)CC(=O)C=C2
InChIInChI=1S/C14H16O3.C14H14O3/c2*15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14/h3-6,10,15H,1-2,7-9H2;3-7,10H,1-2,8-9H2
InChIKeyRKYIUXRMIDOITN-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.16
Rot. Bonds10

About 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal

7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal (PubChem CID 160655191) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal.

Molecular Properties

Compound Name7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal
PubChem CID160655191
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal
SMILESO=C1C=Cc2ccc(OCCCCO)cc2C1.O=CCCCOc1ccc2c(c1)CC(=O)C=C2
InChIInChI=1S/C14H16O3.C14H14O3/c2*15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14/h3-6,10,15H,1-2,7-9H2;3-7,10H,1-2,8-9H2
InChIKeyRKYIUXRMIDOITN-UHFFFAOYSA-N
XLogP4.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride
CID 158920174
azane;8-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyloxy)octan-1-ol
CID 175067623
4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium
CID 159498411
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal
CID 56851120
4-[6-(2-hydroxyethoxy)naphthalen-2-yl]oxybutan-1-ol
CID 138483629
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-(6-ethoxynaphthalen-2-yl)oxybutan-1-ol
CID 126699424
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
2-hydroxy-4-(3-hydroxypropoxy)benzaldehyde
CID 86617706
2-(methylamino)ethanol;4-phenoxybutanal
CID 163225392

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal?
The IUPAC name of 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal (CID 160655191) is 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal.
What is the SMILES notation for 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal?
The canonical SMILES for 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal is O=C1C=Cc2ccc(OCCCCO)cc2C1.O=CCCCOc1ccc2c(c1)CC(=O)C=C2.
What is the InChIKey of 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal?
The InChIKey is RKYIUXRMIDOITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3.C14H14O3/c2*15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14/h3-6,10,15H,1-2,7-9H2;3-7,10H,1-2,8-9H2.
What are the key properties of 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal?
7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal has a molecular weight of 462.54 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal is sourced from PubChem (CID 160655191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).