3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid

C12H18O3 — CID 66855769

IUPAC3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
SMILESCC1=C(C=CC(=O)O)C(C)(C)CCC1O
InChIInChI=1S/C12H18O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5,10,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyGMMWEULSGKSPTB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.12
Rot. Bonds2

About 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid

3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid (PubChem CID 66855769) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
PubChem CID66855769
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
SMILESCC1=C(C=CC(=O)O)C(C)(C)CCC1O
InChIInChI=1S/C12H18O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5,10,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyGMMWEULSGKSPTB-UHFFFAOYSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid (CID 66855769) is 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid is CC1=C(C=CC(=O)O)C(C)(C)CCC1O.
What is the InChIKey of 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
The InChIKey is GMMWEULSGKSPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5,10,13H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 66855769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).