1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene

C17H29O3P — CID 6425178

IUPAC1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
SMILESCCCCP(=O)(OCCCC(C)C)Oc1ccccc1C
InChIInChI=1S/C17H29O3P/c1-5-6-14-21(18,19-13-9-10-15(2)3)20-17-12-8-7-11-16(17)4/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3
InChIKeyQHNIQMSZQQUCBG-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.82
Rot. Bonds10

About 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene

1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene (PubChem CID 6425178) has the molecular formula C17H29O3P and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene.

Molecular Properties

Compound Name1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
PubChem CID6425178
Molecular FormulaC17H29O3P
Molecular Weight312.39 g/mol
Exact Mass312.19
IUPAC Name1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
SMILESCCCCP(=O)(OCCCC(C)C)Oc1ccccc1C
InChIInChI=1S/C17H29O3P/c1-5-6-14-21(18,19-13-9-10-15(2)3)20-17-12-8-7-11-16(17)4/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3
InChIKeyQHNIQMSZQQUCBG-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.82
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

1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
1-[butyl(2-methylpropoxy)phosphoryl]oxy-2-methylbenzene
CID 6425174
1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
CID 6425598
1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
CID 91738581
1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
CID 23081741
2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
CID 71410364
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
CID 6424738
2-methylpentyl bis(2-methylphenyl) phosphate
CID 154251425
bis(2-methylphenyl) nonoxy phosphate
CID 175883940
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene?
The IUPAC name of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene (CID 6425178) is 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene.
What is the SMILES notation for 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene?
The canonical SMILES for 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene is CCCCP(=O)(OCCCC(C)C)Oc1ccccc1C.
What is the InChIKey of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene?
The InChIKey is QHNIQMSZQQUCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O3P/c1-5-6-14-21(18,19-13-9-10-15(2)3)20-17-12-8-7-11-16(17)4/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene?
1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene has a molecular weight of 312.39 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene is sourced from PubChem (CID 6425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).