(2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate

C24H42O4 — CID 123656069

IUPAC(2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate
SMILESCCC(C)C(C)(CC(C)(C)C)C(=O)OCC1COC(C)(C2C=CCCCC2)O1
InChIInChI=1S/C24H42O4/c1-8-18(2)23(6,17-22(3,4)5)21(25)26-15-20-16-27-24(7,28-20)19-13-11-9-10-12-14-19/h11,13,18-20H,8-10,12,14-17H2,1-7H3
InChIKeyRWMGKVJMXFXLBT-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.90
Rot. Bonds7

About (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate

(2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate (PubChem CID 123656069) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate
PubChem CID123656069
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate
SMILESCCC(C)C(C)(CC(C)(C)C)C(=O)OCC1COC(C)(C2C=CCCCC2)O1
InChIInChI=1S/C24H42O4/c1-8-18(2)23(6,17-22(3,4)5)21(25)26-15-20-16-27-24(7,28-20)19-13-11-9-10-12-14-19/h11,13,18-20H,8-10,12,14-17H2,1-7H3
InChIKeyRWMGKVJMXFXLBT-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The IUPAC name of (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate (CID 123656069) is (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate is CCC(C)C(C)(CC(C)(C)C)C(=O)OCC1COC(C)(C2C=CCCCC2)O1.
What is the InChIKey of (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The InChIKey is RWMGKVJMXFXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-8-18(2)23(6,17-22(3,4)5)21(25)26-15-20-16-27-24(7,28-20)19-13-11-9-10-12-14-19/h11,13,18-20H,8-10,12,14-17H2,1-7H3.
What are the key properties of (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
(2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate has a molecular weight of 394.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohept-2-en-1-yl-2-methyl-1,3-dioxolan-4-yl)methyl 2-butan-2-yl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123656069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).