trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid

C23H26O3 — CID 18595466

About trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 18595466) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 18595466
• Molecular Formula: C23H26O3
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.19
• IUPAC Name: trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)=C[C@H]1C(C)(C)[C@@]1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C23H26O3/c1-16(2)13-20-22(3,4)23(20,21(24)25)15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20H,15H2,1-4H3,(H,24,25)/t20-,23+/m0/s1
• InChIKey: SVDAETLMUVYBSM-NZQKXSOJSA-N
• XLogP: 5.71
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 18595466) is trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is CC(C)=C[C@H]1C(C)(C)[C@@]1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.

What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?

The InChIKey is SVDAETLMUVYBSM-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H26O3/c1-16(2)13-20-22(3,4)23(20,21(24)25)15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20H,15H2,1-4H3,(H,24,25)/t20-,23+/m0/s1.

What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?

trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 18595466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).