(2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C25H30O4 — CID 131979047

IUPAC(2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCOc1ccc(C#CCO[C@@H]2C=C(C)[C@H](/C=C/C(C)=C\C(=O)O)C(C)(C)C2)cc1
InChIInChI=1S/C25H30O4/c1-18(15-24(26)27)8-13-23-19(2)16-22(17-25(23,3)4)29-14-6-7-20-9-11-21(28-5)12-10-20/h8-13,15-16,22-23H,14,17H2,1-5H3,(H,26,27)/b13-8+,18-15-/t22-,23+/m1/s1
InChIKeyVRHGYUKCDUVFPP-ZREPHRGNSA-N
MW394.51 g/mol
LogP5.01
Rot. Bonds6

About (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 131979047) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID131979047
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCOc1ccc(C#CCO[C@@H]2C=C(C)[C@H](/C=C/C(C)=C\C(=O)O)C(C)(C)C2)cc1
InChIInChI=1S/C25H30O4/c1-18(15-24(26)27)8-13-23-19(2)16-22(17-25(23,3)4)29-14-6-7-20-9-11-21(28-5)12-10-20/h8-13,15-16,22-23H,14,17H2,1-5H3,(H,26,27)/b13-8+,18-15-/t22-,23+/m1/s1
InChIKeyVRHGYUKCDUVFPP-ZREPHRGNSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.01
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 131979047) is (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is COc1ccc(C#CCO[C@@H]2C=C(C)[C@H](/C=C/C(C)=C\C(=O)O)C(C)(C)C2)cc1.
What is the InChIKey of (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is VRHGYUKCDUVFPP-ZREPHRGNSA-N. The full InChI is InChI=1S/C25H30O4/c1-18(15-24(26)27)8-13-23-19(2)16-22(17-25(23,3)4)29-14-6-7-20-9-11-21(28-5)12-10-20/h8-13,15-16,22-23H,14,17H2,1-5H3,(H,26,27)/b13-8+,18-15-/t22-,23+/m1/s1.
What are the key properties of (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 394.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1R,4S)-4-[3-(4-methoxyphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 131979047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).