6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid

C19H30O3 — CID 54073219

IUPAC6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid
SMILESCC1=C(CCC(C)(O)C#CCCC(=O)O)C(C)(C)C(C)CC1
InChIInChI=1S/C19H30O3/c1-14-9-10-15(2)18(3,4)16(14)11-13-19(5,22)12-7-6-8-17(20)21/h15,22H,6,8-11,13H2,1-5H3,(H,20,21)
InChIKeyMHXSBSCSMISHGI-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.16
Rot. Bonds5

About 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid

6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid (PubChem CID 54073219) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid.

Molecular Properties

Compound Name6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid
PubChem CID54073219
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid
SMILESCC1=C(CCC(C)(O)C#CCCC(=O)O)C(C)(C)C(C)CC1
InChIInChI=1S/C19H30O3/c1-14-9-10-15(2)18(3,4)16(14)11-13-19(5,22)12-7-6-8-17(20)21/h15,22H,6,8-11,13H2,1-5H3,(H,20,21)
InChIKeyMHXSBSCSMISHGI-UHFFFAOYSA-N
XLogP4.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid?
The IUPAC name of 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid (CID 54073219) is 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid.
What is the SMILES notation for 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid?
The canonical SMILES for 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid is CC1=C(CCC(C)(O)C#CCCC(=O)O)C(C)(C)C(C)CC1.
What is the InChIKey of 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid?
The InChIKey is MHXSBSCSMISHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-14-9-10-15(2)18(3,4)16(14)11-13-19(5,22)12-7-6-8-17(20)21/h15,22H,6,8-11,13H2,1-5H3,(H,20,21).
What are the key properties of 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid?
6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid has a molecular weight of 306.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid is sourced from PubChem (CID 54073219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).