1-di(propan-2-yloxy)phosphorylhex-1-yne

C12H23O3P — CID 101481080

IUPAC1-di(propan-2-yloxy)phosphorylhex-1-yne
SMILESCCCCC#CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H23O3P/c1-6-7-8-9-10-16(13,14-11(2)3)15-12(4)5/h11-12H,6-8H2,1-5H3
InChIKeyTXRYUYMSYJBGKJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP4.18
Rot. Bonds6

About 1-di(propan-2-yloxy)phosphorylhex-1-yne

1-di(propan-2-yloxy)phosphorylhex-1-yne (PubChem CID 101481080) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphorylhex-1-yne.

Molecular Properties

Compound Name1-di(propan-2-yloxy)phosphorylhex-1-yne
PubChem CID101481080
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name1-di(propan-2-yloxy)phosphorylhex-1-yne
SMILESCCCCC#CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H23O3P/c1-6-7-8-9-10-16(13,14-11(2)3)15-12(4)5/h11-12H,6-8H2,1-5H3
InChIKeyTXRYUYMSYJBGKJ-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-di(propan-2-yloxy)phosphorylprop-1-yne
CID 23413417
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne
CID 134922782
1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane
CID 118218015
2-di(propan-2-yloxy)phosphorylethynylcyclopropane
CID 135068365
pentadeca-5,10-diyne
CID 15530767
lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
CID 23709649
1-di(propan-2-yloxy)phosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
CID 134922874
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CID 88815349
1-propan-2-yloxyoct-1-yne
CID 174437797
1-di(propan-2-yl)phosphorylhexane
CID 118005935
(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile
CID 12655885

Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yloxy)phosphorylhex-1-yne?
The IUPAC name of 1-di(propan-2-yloxy)phosphorylhex-1-yne (CID 101481080) is 1-di(propan-2-yloxy)phosphorylhex-1-yne.
What is the SMILES notation for 1-di(propan-2-yloxy)phosphorylhex-1-yne?
The canonical SMILES for 1-di(propan-2-yloxy)phosphorylhex-1-yne is CCCCC#CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 1-di(propan-2-yloxy)phosphorylhex-1-yne?
The InChIKey is TXRYUYMSYJBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-6-7-8-9-10-16(13,14-11(2)3)15-12(4)5/h11-12H,6-8H2,1-5H3.
What are the key properties of 1-di(propan-2-yloxy)phosphorylhex-1-yne?
1-di(propan-2-yloxy)phosphorylhex-1-yne has a molecular weight of 246.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(propan-2-yloxy)phosphorylhex-1-yne is sourced from PubChem (CID 101481080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).