butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid

C19H33O3P — CID 173224633

IUPACbutan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C=CC(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C19H33O3P/c1-7-17(4)22-23(20,21)14-12-15(2)10-11-18-16(3)9-8-13-19(18,5)6/h10-12,14-15,17H,7-9,13H2,1-6H3,(H,20,21)
InChIKeyUNUHCUXMZNMVBO-UHFFFAOYSA-N
MW340.44 g/mol
LogP6.22
Rot. Bonds7

About butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid

butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid (PubChem CID 173224633) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid
PubChem CID173224633
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Namebutan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C=CC(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C19H33O3P/c1-7-17(4)22-23(20,21)14-12-15(2)10-11-18-16(3)9-8-13-19(18,5)6/h10-12,14-15,17H,7-9,13H2,1-6H3,(H,20,21)
InChIKeyUNUHCUXMZNMVBO-UHFFFAOYSA-N
XLogP6.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid with MolForge

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Related Compounds

(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
CID 129412182
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
CID 154785740
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene
CID 139767907
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
1-chloro-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 90964728
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid (CID 173224633) is butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid is CCC(C)OP(=O)(O)C=CC(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid?
The InChIKey is UNUHCUXMZNMVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O3P/c1-7-17(4)22-23(20,21)14-12-15(2)10-11-18-16(3)9-8-13-19(18,5)6/h10-12,14-15,17H,7-9,13H2,1-6H3,(H,20,21).
What are the key properties of butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid?
butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid has a molecular weight of 340.44 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid is sourced from PubChem (CID 173224633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).