(E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid

C12H20O4 — CID 10585444

IUPAC(E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid
SMILESC[C@H]1C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(=O)O
InChIInChI=1S/C12H20O4/c1-8-6-9(13)7-11(2,3)12(8,16)5-4-10(14)15/h4-5,8-9,13,16H,6-7H2,1-3H3,(H,14,15)/b5-4+/t8-,9+,12-/m0/s1
InChIKeyXQMQNQUWBFJLCF-YICOTJJRSA-N
MW228.29 g/mol
LogP1.18
Rot. Bonds2

About (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid

(E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid (PubChem CID 10585444) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid
PubChem CID10585444
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid
SMILESC[C@H]1C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(=O)O
InChIInChI=1S/C12H20O4/c1-8-6-9(13)7-11(2,3)12(8,16)5-4-10(14)15/h4-5,8-9,13,16H,6-7H2,1-3H3,(H,14,15)/b5-4+/t8-,9+,12-/m0/s1
InChIKeyXQMQNQUWBFJLCF-YICOTJJRSA-N
XLogP1.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid (CID 10585444) is (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid is C[C@H]1C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid?
The InChIKey is XQMQNQUWBFJLCF-YICOTJJRSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-6-9(13)7-11(2,3)12(8,16)5-4-10(14)15/h4-5,8-9,13,16H,6-7H2,1-3H3,(H,14,15)/b5-4+/t8-,9+,12-/m0/s1.
What are the key properties of (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid?
(E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 10585444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).