1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite

C23H41O3P — CID 145234058

IUPAC1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite
SMILESCC(C)c1ccc(CC2CCCC2)cc1.CCCCOP(O)OCCCC
InChIInChI=1S/C15H22.C8H19O3P/c1-12(2)15-9-7-14(8-10-15)11-13-5-3-4-6-13;1-3-5-7-10-12(9)11-8-6-4-2/h7-10,12-13H,3-6,11H2,1-2H3;9H,3-8H2,1-2H3
InChIKeyXTMJUCSVCDRVTJ-UHFFFAOYSA-N
MW396.55 g/mol
LogP7.38
Rot. Bonds11

About 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite

1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite (PubChem CID 145234058) has the molecular formula C23H41O3P and a molecular weight of 396.55 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite
PubChem CID145234058
Molecular FormulaC23H41O3P
Molecular Weight396.55 g/mol
Exact Mass396.28
IUPAC Name1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite
SMILESCC(C)c1ccc(CC2CCCC2)cc1.CCCCOP(O)OCCCC
InChIInChI=1S/C15H22.C8H19O3P/c1-12(2)15-9-7-14(8-10-15)11-13-5-3-4-6-13;1-3-5-7-10-12(9)11-8-6-4-2/h7-10,12-13H,3-6,11H2,1-2H3;9H,3-8H2,1-2H3
InChIKeyXTMJUCSVCDRVTJ-UHFFFAOYSA-N
XLogP7.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 57.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite?
The IUPAC name of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite (CID 145234058) is 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite.
What is the SMILES notation for 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite?
The canonical SMILES for 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite is CC(C)c1ccc(CC2CCCC2)cc1.CCCCOP(O)OCCCC.
What is the InChIKey of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite?
The InChIKey is XTMJUCSVCDRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C8H19O3P/c1-12(2)15-9-7-14(8-10-15)11-13-5-3-4-6-13;1-3-5-7-10-12(9)11-8-6-4-2/h7-10,12-13H,3-6,11H2,1-2H3;9H,3-8H2,1-2H3.
What are the key properties of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite?
1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite has a molecular weight of 396.55 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;dibutyl hydrogen phosphite is sourced from PubChem (CID 145234058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).