3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid

C19H30O4 — CID 67626510

IUPAC3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
SMILESCC1=C(CCC(=CC(=O)O)OC(=O)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C19H30O4/c1-13-8-7-11-19(5,6)15(13)10-9-14(12-16(20)21)23-17(22)18(2,3)4/h12H,7-11H2,1-6H3,(H,20,21)
InChIKeyVGHPPWFOZKACFA-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.85
Rot. Bonds5

About 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid

3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid (PubChem CID 67626510) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
PubChem CID67626510
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
SMILESCC1=C(CCC(=CC(=O)O)OC(=O)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C19H30O4/c1-13-8-7-11-19(5,6)15(13)10-9-14(12-16(20)21)23-17(22)18(2,3)4/h12H,7-11H2,1-6H3,(H,20,21)
InChIKeyVGHPPWFOZKACFA-UHFFFAOYSA-N
XLogP4.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium
CID 173310102
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
CID 70362885
2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)-2-trimethylsilyloxybutanal
CID 10979376
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid (CID 67626510) is 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid is CC1=C(CCC(=CC(=O)O)OC(=O)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The InChIKey is VGHPPWFOZKACFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-13-8-7-11-19(5,6)15(13)10-9-14(12-16(20)21)23-17(22)18(2,3)4/h12H,7-11H2,1-6H3,(H,20,21).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid has a molecular weight of 322.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid is sourced from PubChem (CID 67626510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).