[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate

C24H38O6 — CID 142940362

IUPAC[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate
SMILESC=CC(C)C(OCC1CC(O)CC(=O)O1)C1C(C)=CC(C)CC1OC(=O)C(C)CC
InChIInChI=1S/C24H38O6/c1-7-15(4)23(28-13-19-11-18(25)12-21(26)29-19)22-17(6)9-14(3)10-20(22)30-24(27)16(5)8-2/h7,9,14-16,18-20,22-23,25H,1,8,10-13H2,2-6H3
InChIKeyVYBZYZARHRDKDI-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.82
Rot. Bonds9

About [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate

[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate (PubChem CID 142940362) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate
PubChem CID142940362
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate
SMILESC=CC(C)C(OCC1CC(O)CC(=O)O1)C1C(C)=CC(C)CC1OC(=O)C(C)CC
InChIInChI=1S/C24H38O6/c1-7-15(4)23(28-13-19-11-18(25)12-21(26)29-19)22-17(6)9-14(3)10-20(22)30-24(27)16(5)8-2/h7,9,14-16,18-20,22-23,25H,1,8,10-13H2,2-6H3
InChIKeyVYBZYZARHRDKDI-UHFFFAOYSA-N
XLogP3.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate?
The IUPAC name of [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate (CID 142940362) is [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate.
What is the SMILES notation for [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate?
The canonical SMILES for [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate is C=CC(C)C(OCC1CC(O)CC(=O)O1)C1C(C)=CC(C)CC1OC(=O)C(C)CC.
What is the InChIKey of [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate?
The InChIKey is VYBZYZARHRDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-7-15(4)23(28-13-19-11-18(25)12-21(26)29-19)22-17(6)9-14(3)10-20(22)30-24(27)16(5)8-2/h7,9,14-16,18-20,22-23,25H,1,8,10-13H2,2-6H3.
What are the key properties of [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate?
[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate has a molecular weight of 422.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate is sourced from PubChem (CID 142940362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).