(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid

C25H34O2 — CID 10474099

IUPAC(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid
SMILESCCC1=C[C@@H](c2ccccc2)[C@@](/C=C(\C)C(=O)O)(CC)[C@H]2[C@H]1[C@H](C)C[C@H]2C
InChIInChI=1S/C25H34O2/c1-6-19-14-21(20-11-9-8-10-12-20)25(7-2,15-18(5)24(26)27)23-17(4)13-16(3)22(19)23/h8-12,14-17,21-23H,6-7,13H2,1-5H3,(H,26,27)/b18-15+/t16-,17-,21+,22+,23-,25+/m1/s1
InChIKeyCCCHOLIIPIWUMK-IHCILATKSA-N
MW366.55 g/mol
LogP6.46
Rot. Bonds5

About (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid

(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid (PubChem CID 10474099) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid
PubChem CID10474099
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid
SMILESCCC1=C[C@@H](c2ccccc2)[C@@](/C=C(\C)C(=O)O)(CC)[C@H]2[C@H]1[C@H](C)C[C@H]2C
InChIInChI=1S/C25H34O2/c1-6-19-14-21(20-11-9-8-10-12-20)25(7-2,15-18(5)24(26)27)23-17(4)13-16(3)22(19)23/h8-12,14-17,21-23H,6-7,13H2,1-5H3,(H,26,27)/b18-15+/t16-,17-,21+,22+,23-,25+/m1/s1
InChIKeyCCCHOLIIPIWUMK-IHCILATKSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-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)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid (CID 10474099) is (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid is CCC1=C[C@@H](c2ccccc2)[C@@](/C=C(\C)C(=O)O)(CC)[C@H]2[C@H]1[C@H](C)C[C@H]2C.
What is the InChIKey of (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid?
The InChIKey is CCCHOLIIPIWUMK-IHCILATKSA-N. The full InChI is InChI=1S/C25H34O2/c1-6-19-14-21(20-11-9-8-10-12-20)25(7-2,15-18(5)24(26)27)23-17(4)13-16(3)22(19)23/h8-12,14-17,21-23H,6-7,13H2,1-5H3,(H,26,27)/b18-15+/t16-,17-,21+,22+,23-,25+/m1/s1.
What are the key properties of (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid?
(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid has a molecular weight of 366.55 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 10474099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).