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

C45H73ClNO4P — CID 142310846

IUPACbuta-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
SMILESC=CC=C.CCC(C)C(C(=O)O)=C(C)C.CCC(C)C=O.CCCC.CCCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(P)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H31ClNOP.C9H16O2.C5H10O.C4H10.C4H6/c1-7-11-23(5,6)12-10-18-21(26)16(22(2,3)4)14-19(25-18)15-8-9-17(24)20(27)13-15;1-5-7(4)8(6(2)3)9(10)11;1-3-5(2)4-6;2*1-3-4-2/h8-10,12-14,26H,7,11,27H2,1-6H3;7H,5H2,1-4H3,(H,10,11);4-5H,3H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2/b12-10+;;;;
InChIKeyICVXYXYXSGDYSF-UGSBBJTBSA-N
MW758.51 g/mol
LogP13.59
Rot. Bonds12

About 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

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 (PubChem CID 142310846) has the molecular formula C45H73ClNO4P and a molecular weight of 758.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID142310846
Molecular FormulaC45H73ClNO4P
Molecular Weight758.51 g/mol
Exact Mass757.50
IUPAC Namebuta-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
SMILESC=CC=C.CCC(C)C(C(=O)O)=C(C)C.CCC(C)C=O.CCCC.CCCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(P)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H31ClNOP.C9H16O2.C5H10O.C4H10.C4H6/c1-7-11-23(5,6)12-10-18-21(26)16(22(2,3)4)14-19(25-18)15-8-9-17(24)20(27)13-15;1-5-7(4)8(6(2)3)9(10)11;1-3-5(2)4-6;2*1-3-4-2/h8-10,12-14,26H,7,11,27H2,1-6H3;7H,5H2,1-4H3,(H,10,11);4-5H,3H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2/b12-10+;;;;
InChIKeyICVXYXYXSGDYSF-UGSBBJTBSA-N
XLogP13.59
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.51
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C.CCC(C)C(C(=O)O)=C(C)C.CCC(C)C=O.CCCC.CCCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(P)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 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?
The InChIKey is ICVXYXYXSGDYSF-UGSBBJTBSA-N. The full InChI is InChI=1S/C23H31ClNOP.C9H16O2.C5H10O.C4H10.C4H6/c1-7-11-23(5,6)12-10-18-21(26)16(22(2,3)4)14-19(25-18)15-8-9-17(24)20(27)13-15;1-5-7(4)8(6(2)3)9(10)11;1-3-5(2)4-6;2*1-3-4-2/h8-10,12-14,26H,7,11,27H2,1-6H3;7H,5H2,1-4H3,(H,10,11);4-5H,3H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2/b12-10+;;;;.
What are the key properties of 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?
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 has a molecular weight of 758.51 g/mol, XLogP of 13.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142310846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).