(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid

C14H22O4 — CID 26495249

IUPAC(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
SMILESCC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O
InChIInChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m1/s1
InChIKeySLVSUVFUFJKMCV-URFGDBDFSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds5

About (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid

(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid (PubChem CID 26495249) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
PubChem CID26495249
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
SMILESCC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O
InChIInChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m1/s1
InChIKeySLVSUVFUFJKMCV-URFGDBDFSA-N
XLogP1.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid (CID 26495249) is (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid is CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O.
What is the InChIKey of (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid?
The InChIKey is SLVSUVFUFJKMCV-URFGDBDFSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m1/s1.
What are the key properties of (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid?
(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid is sourced from PubChem (CID 26495249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).