3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione

C26H47O2P — CID 160640464

IUPAC3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione
SMILESCC(C)CCCCCP(CCCCCC(C)C)CCCCCC(C=C=O)C=C=O
InChIInChI=1S/C26H47O2P/c1-24(2)14-8-5-11-21-29(22-12-6-9-15-25(3)4)23-13-7-10-16-26(17-19-27)18-20-28/h17-18,24-26H,5-16,21-23H2,1-4H3
InChIKeyMNJHNPRSAFLDEX-UHFFFAOYSA-N
MW422.63 g/mol
LogP7.85
Rot. Bonds20

About 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione

3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione (PubChem CID 160640464) has the molecular formula C26H47O2P and a molecular weight of 422.63 g/mol. Its IUPAC name is 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione.

Molecular Properties

Compound Name3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione
PubChem CID160640464
Molecular FormulaC26H47O2P
Molecular Weight422.63 g/mol
Exact Mass422.33
IUPAC Name3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione
SMILESCC(C)CCCCCP(CCCCCC(C)C)CCCCCC(C=C=O)C=C=O
InChIInChI=1S/C26H47O2P/c1-24(2)14-8-5-11-21-29(22-12-6-9-15-25(3)4)23-13-7-10-16-26(17-19-27)18-20-28/h17-18,24-26H,5-16,21-23H2,1-4H3
InChIKeyMNJHNPRSAFLDEX-UHFFFAOYSA-N
XLogP7.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(7-methyloctyl)phosphane
CID 141083422
tris(6-methylheptyl)phosphane
CID 14029657
10-methylundec-1-en-1-one
CID 57250938
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
Protein hydrolyzates, leather, reaction products with isostearoyl chloride
CID 90849558
CID 89367682
CID 89367682
tris(3-methylbutyl)phosphane
CID 14324804
6-methylheptyl-λ2-stannane
CID 175215525
17-methyloctadecane-1,1-diamine
CID 154316058
1-isocyanato-23-methyltetracosane
CID 140840712
2,9-dimethyldecanal
CID 21437669

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione?
The IUPAC name of 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione (CID 160640464) is 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione.
What is the SMILES notation for 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione?
The canonical SMILES for 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione is CC(C)CCCCCP(CCCCCC(C)C)CCCCCC(C=C=O)C=C=O.
What is the InChIKey of 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione?
The InChIKey is MNJHNPRSAFLDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47O2P/c1-24(2)14-8-5-11-21-29(22-12-6-9-15-25(3)4)23-13-7-10-16-26(17-19-27)18-20-28/h17-18,24-26H,5-16,21-23H2,1-4H3.
What are the key properties of 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione?
3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione has a molecular weight of 422.63 g/mol, XLogP of 7.85, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis(6-methylheptyl)phosphanyl]pentyl]penta-1,4-diene-1,5-dione is sourced from PubChem (CID 160640464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).