(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol

C22H30O — CID 100973622

IUPAC(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol
SMILESC=C/C=C(\C)[C@H]1CCCC[C@@H]1CC(O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C22H30O/c1-4-7-18(3)22-9-6-5-8-20(22)16-21(23)15-14-19-12-10-17(2)11-13-19/h4,7,10-15,20-23H,1,5-6,8-9,16H2,2-3H3/b15-14+,18-7+/t20-,21?,22-/m1/s1
InChIKeyCBPQMTPEDKUECT-WCIPPEKESA-N
MW310.48 g/mol
LogP5.70
Rot. Bonds6

About (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol

(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol (PubChem CID 100973622) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol
PubChem CID100973622
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol
SMILESC=C/C=C(\C)[C@H]1CCCC[C@@H]1CC(O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C22H30O/c1-4-7-18(3)22-9-6-5-8-20(22)16-21(23)15-14-19-12-10-17(2)11-13-19/h4,7,10-15,20-23H,1,5-6,8-9,16H2,2-3H3/b15-14+,18-7+/t20-,21?,22-/m1/s1
InChIKeyCBPQMTPEDKUECT-WCIPPEKESA-N
XLogP5.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol?
The IUPAC name of (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol (CID 100973622) is (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol.
What is the SMILES notation for (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol?
The canonical SMILES for (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol is C=C/C=C(\C)[C@H]1CCCC[C@@H]1CC(O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol?
The InChIKey is CBPQMTPEDKUECT-WCIPPEKESA-N. The full InChI is InChI=1S/C22H30O/c1-4-7-18(3)22-9-6-5-8-20(22)16-21(23)15-14-19-12-10-17(2)11-13-19/h4,7,10-15,20-23H,1,5-6,8-9,16H2,2-3H3/b15-14+,18-7+/t20-,21?,22-/m1/s1.
What are the key properties of (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol?
(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol has a molecular weight of 310.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol is sourced from PubChem (CID 100973622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).