(2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate

C25H34O3P- — CID 141015913

IUPAC(2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate
SMILESCCCCCOc1ccc(/P=C(\[O-])c2c(C)cccc2C)c(OCCCCC)c1
InChIInChI=1S/C25H35O3P/c1-5-7-9-16-27-21-14-15-23(22(18-21)28-17-10-8-6-2)29-25(26)24-19(3)12-11-13-20(24)4/h11-15,18,26H,5-10,16-17H2,1-4H3/p-1
InChIKeyKVEKBNRHDIQPOS-UHFFFAOYSA-M
MW413.52 g/mol
LogP5.55
Rot. Bonds12

About (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate

(2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate (PubChem CID 141015913) has the molecular formula C25H34O3P- and a molecular weight of 413.52 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate
PubChem CID141015913
Molecular FormulaC25H34O3P-
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate
SMILESCCCCCOc1ccc(/P=C(\[O-])c2c(C)cccc2C)c(OCCCCC)c1
InChIInChI=1S/C25H35O3P/c1-5-7-9-16-27-21-14-15-23(22(18-21)28-17-10-8-6-2)29-25(26)24-19(3)12-11-13-20(24)4/h11-15,18,26H,5-10,16-17H2,1-4H3/p-1
InChIKeyKVEKBNRHDIQPOS-UHFFFAOYSA-M
XLogP5.55
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate
CID 141016517
[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate
CID 141016833
lithium (2,6-dimethylbenzoyl)-(2,4-dipentoxyphenyl)phosphanide
CID 141015912
(2,6-dichlorophenyl)-(4-pentoxyphenyl)phosphanylidenemethanolate
CID 141015941
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
lithium;(2-chloro-6-methylphenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone;hydride
CID 173243886
(2,4-dipentoxyphenyl)methanol
CID 54794877
1,3-dihexadecoxybenzene
CID 12686834
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
[(2,6-dimethoxybenzoyl)-(2,4-dioctoxyphenyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22717592
1,6-dipentoxynaphthalene
CID 22144299
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate?
The IUPAC name of (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate (CID 141015913) is (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate.
What is the SMILES notation for (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate?
The canonical SMILES for (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate is CCCCCOc1ccc(/P=C(\[O-])c2c(C)cccc2C)c(OCCCCC)c1.
What is the InChIKey of (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate?
The InChIKey is KVEKBNRHDIQPOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35O3P/c1-5-7-9-16-27-21-14-15-23(22(18-21)28-17-10-8-6-2)29-25(26)24-19(3)12-11-13-20(24)4/h11-15,18,26H,5-10,16-17H2,1-4H3/p-1.
What are the key properties of (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate?
(2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate has a molecular weight of 413.52 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-(2,4-dipentoxyphenyl)phosphanylidenemethanolate is sourced from PubChem (CID 141015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).