7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride

C32H40ClI4O8V- — CID 158920174

IUPAC7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride
SMILESCOC(CCCOc1ccc2c(c1)CC(=O)C=C2)OC.Cl.IC(I)I.O.O=CCCCOc1ccc2c(c1)CC(=O)C=C2.[CH2-]I.[V]
InChIInChI=1S/C16H20O4.C14H14O3.CHI3.CH2I.ClH.H2O.V/c1-18-16(19-2)4-3-9-20-15-8-6-12-5-7-14(17)10-13(12)11-15;15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14;2-1(3)4;1-2;;;/h5-8,11,16H,3-4,9-10H2,1-2H3;3-7,10H,1-2,8-9H2;1H;1H2;1H;1H2;/q;;;-1;;;
InChIKeyNSOQSZBKBXWSSW-UHFFFAOYSA-N
MW1146.68 g/mol
LogP8.17
Rot. Bonds12

About 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride

7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride (PubChem CID 158920174) has the molecular formula C32H40ClI4O8V- and a molecular weight of 1146.68 g/mol. Its IUPAC name is 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride.

Molecular Properties

Compound Name7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride
PubChem CID158920174
Molecular FormulaC32H40ClI4O8V-
Molecular Weight1146.68 g/mol
Exact Mass1145.80
IUPAC Name7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride
SMILESCOC(CCCOc1ccc2c(c1)CC(=O)C=C2)OC.Cl.IC(I)I.O.O=CCCCOc1ccc2c(c1)CC(=O)C=C2.[CH2-]I.[V]
InChIInChI=1S/C16H20O4.C14H14O3.CHI3.CH2I.ClH.H2O.V/c1-18-16(19-2)4-3-9-20-15-8-6-12-5-7-14(17)10-13(12)11-15;15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14;2-1(3)4;1-2;;;/h5-8,11,16H,3-4,9-10H2,1-2H3;3-7,10H,1-2,8-9H2;1H;1H2;1H;1H2;/q;;;-1;;;
InChIKeyNSOQSZBKBXWSSW-UHFFFAOYSA-N
XLogP8.17
TPSA119.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.68
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal
CID 160655191
7-(4,4-dimethoxybutoxy)-2-methylidene-1H-naphthalene
CID 161236557
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
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal
CID 56851120
1-(5,5-dimethoxypentoxy)-3-hexoxybenzene
CID 68744497
6-propoxy-1H-indene
CID 19751756
4-(3,4,5-trimethylphenoxy)butanal
CID 142001168
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoic acid
CID 112511653
5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
CID 176714940
4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal
CID 163226091
6,19-bis(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400794
5-(4-fluorophenoxy)pentanal
CID 54288315

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride?
The IUPAC name of 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride (CID 158920174) is 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride.
What is the SMILES notation for 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride?
The canonical SMILES for 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride is COC(CCCOc1ccc2c(c1)CC(=O)C=C2)OC.Cl.IC(I)I.O.O=CCCCOc1ccc2c(c1)CC(=O)C=C2.[CH2-]I.[V].
What is the InChIKey of 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride?
The InChIKey is NSOQSZBKBXWSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C14H14O3.CHI3.CH2I.ClH.H2O.V/c1-18-16(19-2)4-3-9-20-15-8-6-12-5-7-14(17)10-13(12)11-15;15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14;2-1(3)4;1-2;;;/h5-8,11,16H,3-4,9-10H2,1-2H3;3-7,10H,1-2,8-9H2;1H;1H2;1H;1H2;/q;;;-1;;;.
What are the key properties of 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride?
7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride has a molecular weight of 1146.68 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride is sourced from PubChem (CID 158920174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).