(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid

C22H34O4 — CID 155539335

IUPAC(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)OCC)C(=O)O
InChIInChI=1S/C22H34O4/c1-6-26-19(23)14-16(20(24)25)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-18H,2,6-8,10-14H2,1,3-5H3,(H,24,25)/b16-9+/t17-,18-,22+/m0/s1
InChIKeyIWADPZYDBFXVRP-OXNXFDESSA-N
MW362.51 g/mol
LogP5.14
Rot. Bonds6

About (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid

(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid (PubChem CID 155539335) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
PubChem CID155539335
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)OCC)C(=O)O
InChIInChI=1S/C22H34O4/c1-6-26-19(23)14-16(20(24)25)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-18H,2,6-8,10-14H2,1,3-5H3,(H,24,25)/b16-9+/t17-,18-,22+/m0/s1
InChIKeyIWADPZYDBFXVRP-OXNXFDESSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid?
The IUPAC name of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid (CID 155539335) is (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid?
The canonical SMILES for (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)OCC)C(=O)O.
What is the InChIKey of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid?
The InChIKey is IWADPZYDBFXVRP-OXNXFDESSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-26-19(23)14-16(20(24)25)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-18H,2,6-8,10-14H2,1,3-5H3,(H,24,25)/b16-9+/t17-,18-,22+/m0/s1.
What are the key properties of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid?
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid is sourced from PubChem (CID 155539335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).