2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol

C15H25OP — CID 141144143

IUPAC2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol
SMILESCC1=C(C/C=C(C)/C=C/P)C(C)(C)CCC1O
InChIInChI=1S/C15H25OP/c1-11(8-10-17)5-6-13-12(2)14(16)7-9-15(13,3)4/h5,8,10,14,16H,6-7,9,17H2,1-4H3/b10-8+,11-5+
InChIKeyPHBNNTVOHVEOSR-BSJVZVMRSA-N
MW252.34 g/mol
LogP4.21
Rot. Bonds3

About 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol

2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol (PubChem CID 141144143) has the molecular formula C15H25OP and a molecular weight of 252.34 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol
PubChem CID141144143
Molecular FormulaC15H25OP
Molecular Weight252.34 g/mol
Exact Mass252.16
IUPAC Name2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol
SMILESCC1=C(C/C=C(C)/C=C/P)C(C)(C)CCC1O
InChIInChI=1S/C15H25OP/c1-11(8-10-17)5-6-13-12(2)14(16)7-9-15(13,3)4/h5,8,10,14,16H,6-7,9,17H2,1-4H3/b10-8+,11-5+
InChIKeyPHBNNTVOHVEOSR-BSJVZVMRSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol?
The IUPAC name of 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol (CID 141144143) is 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol?
The canonical SMILES for 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol is CC1=C(C/C=C(C)/C=C/P)C(C)(C)CCC1O.
What is the InChIKey of 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol?
The InChIKey is PHBNNTVOHVEOSR-BSJVZVMRSA-N. The full InChI is InChI=1S/C15H25OP/c1-11(8-10-17)5-6-13-12(2)14(16)7-9-15(13,3)4/h5,8,10,14,16H,6-7,9,17H2,1-4H3/b10-8+,11-5+.
What are the key properties of 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol?
2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol has a molecular weight of 252.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[(2E,4E)-3-methyl-5-phosphanylpenta-2,4-dienyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 141144143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).