(Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid

C10H14O3 — CID 14608595

IUPAC(Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid
SMILESC#C/C=C(/C)[C@@H](O)C(C)(C)C(=O)O
InChIInChI=1S/C10H14O3/c1-5-6-7(2)8(11)10(3,4)9(12)13/h1,6,8,11H,2-4H3,(H,12,13)/b7-6-/t8-/m1/s1
InChIKeyXHRURPJTPBVKFY-NFXKFNAJSA-N
MW182.22 g/mol
LogP1.04
Rot. Bonds3

About (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid

(Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid (PubChem CID 14608595) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid.

Molecular Properties

Compound Name(Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid
PubChem CID14608595
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid
SMILESC#C/C=C(/C)[C@@H](O)C(C)(C)C(=O)O
InChIInChI=1S/C10H14O3/c1-5-6-7(2)8(11)10(3,4)9(12)13/h1,6,8,11H,2-4H3,(H,12,13)/b7-6-/t8-/m1/s1
InChIKeyXHRURPJTPBVKFY-NFXKFNAJSA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid?
The IUPAC name of (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid (CID 14608595) is (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid.
What is the SMILES notation for (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid?
The canonical SMILES for (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid is C#C/C=C(/C)[C@@H](O)C(C)(C)C(=O)O.
What is the InChIKey of (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid?
The InChIKey is XHRURPJTPBVKFY-NFXKFNAJSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-6-7(2)8(11)10(3,4)9(12)13/h1,6,8,11H,2-4H3,(H,12,13)/b7-6-/t8-/m1/s1.
What are the key properties of (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid?
(Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoic acid is sourced from PubChem (CID 14608595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).