[5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid

C15H25O4P — CID 141144140

IUPAC[5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid
SMILESCC(C=CC1=C(C)C(O)CCC1(C)C)=CCP(=O)(O)O
InChIInChI=1S/C15H25O4P/c1-11(8-10-20(17,18)19)5-6-13-12(2)14(16)7-9-15(13,3)4/h5-6,8,14,16H,7,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyBKWLZEQKUDBHGW-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.16
Rot. Bonds4

About [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid

[5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid (PubChem CID 141144140) has the molecular formula C15H25O4P and a molecular weight of 300.34 g/mol. Its IUPAC name is [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid.

Molecular Properties

Compound Name[5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid
PubChem CID141144140
Molecular FormulaC15H25O4P
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name[5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid
SMILESCC(C=CC1=C(C)C(O)CCC1(C)C)=CCP(=O)(O)O
InChIInChI=1S/C15H25O4P/c1-11(8-10-20(17,18)19)5-6-13-12(2)14(16)7-9-15(13,3)4/h5-6,8,14,16H,7,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyBKWLZEQKUDBHGW-UHFFFAOYSA-N
XLogP3.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid?
The IUPAC name of [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid (CID 141144140) is [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid.
What is the SMILES notation for [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid?
The canonical SMILES for [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid is CC(C=CC1=C(C)C(O)CCC1(C)C)=CCP(=O)(O)O.
What is the InChIKey of [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid?
The InChIKey is BKWLZEQKUDBHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O4P/c1-11(8-10-20(17,18)19)5-6-13-12(2)14(16)7-9-15(13,3)4/h5-6,8,14,16H,7,9-10H2,1-4H3,(H2,17,18,19).
What are the key properties of [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid?
[5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid has a molecular weight of 300.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid is sourced from PubChem (CID 141144140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).