5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane

C15H26O3 — CID 174668266

IUPAC5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane
SMILESC=C(CC=CO)C(=O)O.CC1CCCCC1(C)C
InChIInChI=1S/C9H18.C6H8O3/c1-8-6-4-5-7-9(8,2)3;1-5(6(8)9)3-2-4-7/h8H,4-7H2,1-3H3;2,4,7H,1,3H2,(H,8,9)
InChIKeyLEDSFVJCRUPDJN-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.31
Rot. Bonds3

About 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane

5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane (PubChem CID 174668266) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane.

Molecular Properties

Compound Name5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane
PubChem CID174668266
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane
SMILESC=C(CC=CO)C(=O)O.CC1CCCCC1(C)C
InChIInChI=1S/C9H18.C6H8O3/c1-8-6-4-5-7-9(8,2)3;1-5(6(8)9)3-2-4-7/h8H,4-7H2,1-3H3;2,4,7H,1,3H2,(H,8,9)
InChIKeyLEDSFVJCRUPDJN-UHFFFAOYSA-N
XLogP4.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane?
The IUPAC name of 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane (CID 174668266) is 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane.
What is the SMILES notation for 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane?
The canonical SMILES for 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane is C=C(CC=CO)C(=O)O.CC1CCCCC1(C)C.
What is the InChIKey of 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane?
The InChIKey is LEDSFVJCRUPDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C6H8O3/c1-8-6-4-5-7-9(8,2)3;1-5(6(8)9)3-2-4-7/h8H,4-7H2,1-3H3;2,4,7H,1,3H2,(H,8,9).
What are the key properties of 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane?
5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane has a molecular weight of 254.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylidenepent-4-enoic acid;1,1,2-trimethylcyclohexane is sourced from PubChem (CID 174668266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).