[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate

C24H34O3 — CID 10571220

IUPAC[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1/C(=C\C(C)(C)O)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C24H34O3/c1-16-8-13-22(27-17(2)25)20(14-16)21(15-24(6,7)26)18-9-11-19(12-10-18)23(3,4)5/h8-9,13-15,19,26H,10-12H2,1-7H3/b21-15-
InChIKeyYCIGAMHKNBTSFA-QNGOZBTKSA-N
MW370.53 g/mol
LogP5.85
Rot. Bonds4

About [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate

[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate (PubChem CID 10571220) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate
PubChem CID10571220
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1/C(=C\C(C)(C)O)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C24H34O3/c1-16-8-13-22(27-17(2)25)20(14-16)21(15-24(6,7)26)18-9-11-19(12-10-18)23(3,4)5/h8-9,13-15,19,26H,10-12H2,1-7H3/b21-15-
InChIKeyYCIGAMHKNBTSFA-QNGOZBTKSA-N
XLogP5.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate (CID 10571220) is [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1/C(=C\C(C)(C)O)C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate?
The InChIKey is YCIGAMHKNBTSFA-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H34O3/c1-16-8-13-22(27-17(2)25)20(14-16)21(15-24(6,7)26)18-9-11-19(12-10-18)23(3,4)5/h8-9,13-15,19,26H,10-12H2,1-7H3/b21-15-.
What are the key properties of [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate?
[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate has a molecular weight of 370.53 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate is sourced from PubChem (CID 10571220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).