acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde

C40H67ClNO4P — CID 142311371

IUPACacetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde
SMILESC=CCC1(C=O)CCCC1.CC.CC=O.CCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(P)c2)cc(C(C)(C)C)c1O.CCCC.CO
InChIInChI=1S/C22H29ClNOP.C9H14O.C4H10.C2H4O.C2H6.CH4O/c1-7-22(5,6)11-10-17-20(25)15(21(2,3)4)13-18(24-17)14-8-9-16(23)19(26)12-14;1-2-5-9(8-10)6-3-4-7-9;1-3-4-2;1-2-3;2*1-2/h8-13,25H,7,26H2,1-6H3;2,8H,1,3-7H2;3-4H2,1-2H3;2H,1H3;1-2H3;2H,1H3/b11-10+;;;;;
InChIKeyQJKSEZNUBIFCBO-RJNQGHNVSA-N
MW692.41 g/mol
LogP11.32
Rot. Bonds8

About acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde

acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde (PubChem CID 142311371) has the molecular formula C40H67ClNO4P and a molecular weight of 692.41 g/mol. Its IUPAC name is acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nameacetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde
PubChem CID142311371
Molecular FormulaC40H67ClNO4P
Molecular Weight692.41 g/mol
Exact Mass691.45
IUPAC Nameacetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde
SMILESC=CCC1(C=O)CCCC1.CC.CC=O.CCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(P)c2)cc(C(C)(C)C)c1O.CCCC.CO
InChIInChI=1S/C22H29ClNOP.C9H14O.C4H10.C2H4O.C2H6.CH4O/c1-7-22(5,6)11-10-17-20(25)15(21(2,3)4)13-18(24-17)14-8-9-16(23)19(26)12-14;1-2-5-9(8-10)6-3-4-7-9;1-3-4-2;1-2-3;2*1-2/h8-13,25H,7,26H2,1-6H3;2,8H,1,3-7H2;3-4H2,1-2H3;2H,1H3;1-2H3;2H,1H3/b11-10+;;;;;
InChIKeyQJKSEZNUBIFCBO-RJNQGHNVSA-N
XLogP11.32
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.41
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

4-tert-butyl-6-(4-chlorophenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol
CID 142310956
buta-1,3-diene;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylhex-1-enyl]pyridin-3-ol;2-methylbutanal;3-methyl-2-propan-2-ylidenepentanoic acid
CID 142310846
acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane
CID 142311237
butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid
CID 142310740
N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide
CID 144817166
ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol
CID 145464947
2-[1-(aminomethyl)cyclopentyl]-6-tert-butyl-4-chlorophenol
CID 117452788
2-[1-(aminomethyl)cyclobutyl]-6-tert-butyl-4-chlorophenol
CID 117423583
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-phosphanylphenyl]-4-methylphenol
CID 139847731
butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol
CID 142311090
2-(2,5-dichlorophenyl)-1-(1-ethylcyclopentyl)ethanone
CID 114973866

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde?
The IUPAC name of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde (CID 142311371) is acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde.
What is the SMILES notation for acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde?
The canonical SMILES for acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde is C=CCC1(C=O)CCCC1.CC.CC=O.CCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(P)c2)cc(C(C)(C)C)c1O.CCCC.CO.
What is the InChIKey of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde?
The InChIKey is QJKSEZNUBIFCBO-RJNQGHNVSA-N. The full InChI is InChI=1S/C22H29ClNOP.C9H14O.C4H10.C2H4O.C2H6.CH4O/c1-7-22(5,6)11-10-17-20(25)15(21(2,3)4)13-18(24-17)14-8-9-16(23)19(26)12-14;1-2-5-9(8-10)6-3-4-7-9;1-3-4-2;1-2-3;2*1-2/h8-13,25H,7,26H2,1-6H3;2,8H,1,3-7H2;3-4H2,1-2H3;2H,1H3;1-2H3;2H,1H3/b11-10+;;;;;.
What are the key properties of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde?
acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde has a molecular weight of 692.41 g/mol, XLogP of 11.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-phosphanylphenyl)-2-[(E)-3,3-dimethylpent-1-enyl]pyridin-3-ol;ethane;methanol;1-prop-2-enylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 142311371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).