(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid

C19H30O5 — CID 146001241

IUPAC(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid
SMILESCC(=O)[C@]1(C)CC[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H30O5/c1-12(10-16(21)22)6-8-18(4)13(2)7-9-19(5,14(3)20)15(18)11-17(23)24/h10,13,15H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10+/t13-,15-,18+,19+/m1/s1
InChIKeyVNHYEHLTHMXTID-ZJSMRGKISA-N
MW338.44 g/mol
LogP3.92
Rot. Bonds7

About (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid

(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid (PubChem CID 146001241) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid
PubChem CID146001241
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid
SMILESCC(=O)[C@]1(C)CC[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H30O5/c1-12(10-16(21)22)6-8-18(4)13(2)7-9-19(5,14(3)20)15(18)11-17(23)24/h10,13,15H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10+/t13-,15-,18+,19+/m1/s1
InChIKeyVNHYEHLTHMXTID-ZJSMRGKISA-N
XLogP3.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
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)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid (CID 146001241) is (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid is CC(=O)[C@]1(C)CC[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid?
The InChIKey is VNHYEHLTHMXTID-ZJSMRGKISA-N. The full InChI is InChI=1S/C19H30O5/c1-12(10-16(21)22)6-8-18(4)13(2)7-9-19(5,14(3)20)15(18)11-17(23)24/h10,13,15H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10+/t13-,15-,18+,19+/m1/s1.
What are the key properties of (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid?
(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid has a molecular weight of 338.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 146001241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).