bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium

C30H46O3P+ — CID 174755153

IUPACbis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium
SMILESCC1=CCCC(C)(C)C1C=CC(C)C=CO[P+](=O)OC=CC(C)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C30H46O3P/c1-23(13-15-27-25(3)11-9-19-29(27,5)6)17-21-32-34(31)33-22-18-24(2)14-16-28-26(4)12-10-20-30(28,7)8/h11-18,21-24,27-28H,9-10,19-20H2,1-8H3/q+1
InChIKeyUWTMQIVKHKZLKN-UHFFFAOYSA-N
MW485.67 g/mol
LogP9.85
Rot. Bonds10

About bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium

bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium (PubChem CID 174755153) has the molecular formula C30H46O3P+ and a molecular weight of 485.67 g/mol. Its IUPAC name is bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium
PubChem CID174755153
Molecular FormulaC30H46O3P+
Molecular Weight485.67 g/mol
Exact Mass485.32
IUPAC Namebis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium
SMILESCC1=CCCC(C)(C)C1C=CC(C)C=CO[P+](=O)OC=CC(C)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C30H46O3P/c1-23(13-15-27-25(3)11-9-19-29(27,5)6)17-21-32-34(31)33-22-18-24(2)14-16-28-26(4)12-10-20-30(28,7)8/h11-18,21-24,27-28H,9-10,19-20H2,1-8H3/q+1
InChIKeyUWTMQIVKHKZLKN-UHFFFAOYSA-N
XLogP9.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-(3-methoxybut-1-enyl)-1,5,5-trimethylcyclohexene
CID 54139758
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 21388154
6-[(E)-3-methoxybut-1-enyl]-1,5,5-trimethylcyclohexene;methoxymethane
CID 70502775
(Z,3S)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-ol
CID 125183462
dimethyl-prop-2-enyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
CID 54537776
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
CID 11230369
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053
1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one
CID 136562424

Frequently Asked Questions

What is the IUPAC name of bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium?
The IUPAC name of bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium (CID 174755153) is bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium.
What is the SMILES notation for bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium?
The canonical SMILES for bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium is CC1=CCCC(C)(C)C1C=CC(C)C=CO[P+](=O)OC=CC(C)C=CC1C(C)=CCCC1(C)C.
What is the InChIKey of bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium?
The InChIKey is UWTMQIVKHKZLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3P/c1-23(13-15-27-25(3)11-9-19-29(27,5)6)17-21-32-34(31)33-22-18-24(2)14-16-28-26(4)12-10-20-30(28,7)8/h11-18,21-24,27-28H,9-10,19-20H2,1-8H3/q+1.
What are the key properties of bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium?
bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium has a molecular weight of 485.67 g/mol, XLogP of 9.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dienoxy]-oxophosphanium is sourced from PubChem (CID 174755153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).