2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium

C30H56O3P+ — CID 21499229

IUPAC2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium
SMILESCCCCCC(C)(C)O[P+](Oc1ccccc1)(OC(C)(C)CCCCC)C(C)(C)CCCCC
InChIInChI=1S/C30H56O3P/c1-10-13-19-24-28(4,5)32-34(30(8,9)26-21-15-12-3,31-27-22-17-16-18-23-27)33-29(6,7)25-20-14-11-2/h16-18,22-23H,10-15,19-21,24-26H2,1-9H3/q+1
InChIKeyVARAZVHLRUTADB-UHFFFAOYSA-N
MW495.75 g/mol
LogP10.94
Rot. Bonds19

About 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium

2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium (PubChem CID 21499229) has the molecular formula C30H56O3P+ and a molecular weight of 495.75 g/mol. Its IUPAC name is 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium.

Molecular Properties

Compound Name2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium
PubChem CID21499229
Molecular FormulaC30H56O3P+
Molecular Weight495.75 g/mol
Exact Mass495.40
IUPAC Name2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium
SMILESCCCCCC(C)(C)O[P+](Oc1ccccc1)(OC(C)(C)CCCCC)C(C)(C)CCCCC
InChIInChI=1S/C30H56O3P/c1-10-13-19-24-28(4,5)32-34(30(8,9)26-21-15-12-3,31-27-22-17-16-18-23-27)33-29(6,7)25-20-14-11-2/h16-18,22-23H,10-15,19-21,24-26H2,1-9H3/q+1
InChIKeyVARAZVHLRUTADB-UHFFFAOYSA-N
XLogP10.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 510.94
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-methylhexan-2-ylperoxybenzene
CID 151514509
2-(1-phenoxyethoxy)undecan-2-ol
CID 175233891
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
3-methyloct-1-yn-3-yloxybenzene
CID 10398427
1,1-diphenoxydecoxybenzene
CID 150135541
N-ethyl-2-methyl-N-phenoxytridecan-2-amine
CID 88748114
tributyl(phenoxy)phosphanium
CID 23415293
2-methyl-3-phenoxyhexadecan-2-amine;hydrochloride
CID 175368556
2-phenoxynonanenitrile
CID 68573362
pentoxybenzene;undecane
CID 174778179
2-methylpentan-2-ylperoxybenzene
CID 22765784
undecan-6-yloxybenzene
CID 130316504

Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium?
The IUPAC name of 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium (CID 21499229) is 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium.
What is the SMILES notation for 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium?
The canonical SMILES for 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium is CCCCCC(C)(C)O[P+](Oc1ccccc1)(OC(C)(C)CCCCC)C(C)(C)CCCCC.
What is the InChIKey of 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium?
The InChIKey is VARAZVHLRUTADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O3P/c1-10-13-19-24-28(4,5)32-34(30(8,9)26-21-15-12-3,31-27-22-17-16-18-23-27)33-29(6,7)25-20-14-11-2/h16-18,22-23H,10-15,19-21,24-26H2,1-9H3/q+1.
What are the key properties of 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium?
2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium has a molecular weight of 495.75 g/mol, XLogP of 10.94, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium is sourced from PubChem (CID 21499229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).