1-di(butan-2-yl)phosphorylpentane

C13H29OP — CID 11253271

IUPAC1-di(butan-2-yl)phosphorylpentane
SMILESCCCCCP(=O)(C(C)CC)C(C)CC
InChIInChI=1S/C13H29OP/c1-6-9-10-11-15(14,12(4)7-2)13(5)8-3/h12-13H,6-11H2,1-5H3
InChIKeyMOISWZCRUUWWBV-UHFFFAOYSA-N
MW232.35 g/mol
LogP5.14
Rot. Bonds8

About 1-di(butan-2-yl)phosphorylpentane

1-di(butan-2-yl)phosphorylpentane (PubChem CID 11253271) has the molecular formula C13H29OP and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-di(butan-2-yl)phosphorylpentane.

Molecular Properties

Compound Name1-di(butan-2-yl)phosphorylpentane
PubChem CID11253271
Molecular FormulaC13H29OP
Molecular Weight232.35 g/mol
Exact Mass232.20
IUPAC Name1-di(butan-2-yl)phosphorylpentane
SMILESCCCCCP(=O)(C(C)CC)C(C)CC
InChIInChI=1S/C13H29OP/c1-6-9-10-11-15(14,12(4)7-2)13(5)8-3/h12-13H,6-11H2,1-5H3
InChIKeyMOISWZCRUUWWBV-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-di(butan-2-yl)phosphorylpentane?
The IUPAC name of 1-di(butan-2-yl)phosphorylpentane (CID 11253271) is 1-di(butan-2-yl)phosphorylpentane.
What is the SMILES notation for 1-di(butan-2-yl)phosphorylpentane?
The canonical SMILES for 1-di(butan-2-yl)phosphorylpentane is CCCCCP(=O)(C(C)CC)C(C)CC.
What is the InChIKey of 1-di(butan-2-yl)phosphorylpentane?
The InChIKey is MOISWZCRUUWWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29OP/c1-6-9-10-11-15(14,12(4)7-2)13(5)8-3/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-di(butan-2-yl)phosphorylpentane?
1-di(butan-2-yl)phosphorylpentane has a molecular weight of 232.35 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(butan-2-yl)phosphorylpentane is sourced from PubChem (CID 11253271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).