1-dibutylphosphoryl-3-ethylcyclohexane

C16H33OP — CID 21320578

IUPAC1-dibutylphosphoryl-3-ethylcyclohexane
SMILESCCCCP(=O)(CCCC)C1CCCC(CC)C1
InChIInChI=1S/C16H33OP/c1-4-7-12-18(17,13-8-5-2)16-11-9-10-15(6-3)14-16/h15-16H,4-14H2,1-3H3
InChIKeyYYYOJBDYYLDGTA-UHFFFAOYSA-N
MW272.41 g/mol
LogP5.92
Rot. Bonds8

About 1-dibutylphosphoryl-3-ethylcyclohexane

1-dibutylphosphoryl-3-ethylcyclohexane (PubChem CID 21320578) has the molecular formula C16H33OP and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-dibutylphosphoryl-3-ethylcyclohexane.

Molecular Properties

Compound Name1-dibutylphosphoryl-3-ethylcyclohexane
PubChem CID21320578
Molecular FormulaC16H33OP
Molecular Weight272.41 g/mol
Exact Mass272.23
IUPAC Name1-dibutylphosphoryl-3-ethylcyclohexane
SMILESCCCCP(=O)(CCCC)C1CCCC(CC)C1
InChIInChI=1S/C16H33OP/c1-4-7-12-18(17,13-8-5-2)16-11-9-10-15(6-3)14-16/h15-16H,4-14H2,1-3H3
InChIKeyYYYOJBDYYLDGTA-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-propylcyclohexane
CID 22129036
1,3-dipentylcyclohexane
CID 54105663
[butyl(methoxy)phosphoryl]cyclopentane
CID 174817871
1-(3-ethylcyclohexyl)decan-1-one
CID 65401916
cis-(1R,3S)-3-ethyl-N-methylcyclohexan-1-amine
CID 129149436
1,3-diheptylcyclohexane
CID 19973333
butyl(2-cyclopentylethyl)phosphinic acid
CID 134348808
disodium;dodecylcyclobutane;hydride;phosphoric acid
CID 174480309
1-(3-ethylcyclohexyl)decan-1-ol
CID 65401129
1,3-diethylcyclohexane;hexane;3-methylheptane
CID 164992405
1-butyl-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235

Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphoryl-3-ethylcyclohexane?
The IUPAC name of 1-dibutylphosphoryl-3-ethylcyclohexane (CID 21320578) is 1-dibutylphosphoryl-3-ethylcyclohexane.
What is the SMILES notation for 1-dibutylphosphoryl-3-ethylcyclohexane?
The canonical SMILES for 1-dibutylphosphoryl-3-ethylcyclohexane is CCCCP(=O)(CCCC)C1CCCC(CC)C1.
What is the InChIKey of 1-dibutylphosphoryl-3-ethylcyclohexane?
The InChIKey is YYYOJBDYYLDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33OP/c1-4-7-12-18(17,13-8-5-2)16-11-9-10-15(6-3)14-16/h15-16H,4-14H2,1-3H3.
What are the key properties of 1-dibutylphosphoryl-3-ethylcyclohexane?
1-dibutylphosphoryl-3-ethylcyclohexane has a molecular weight of 272.41 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutylphosphoryl-3-ethylcyclohexane is sourced from PubChem (CID 21320578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).