(3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate

C20H34O4 — CID 154021080

IUPAC(3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate
SMILESCCCC=CCCCC(CCC)C(=O)OCC1OC(=O)CC1(C)C
InChIInChI=1S/C20H34O4/c1-5-7-8-9-10-11-13-16(12-6-2)19(22)23-15-17-20(3,4)14-18(21)24-17/h8-9,16-17H,5-7,10-15H2,1-4H3
InChIKeyWWTCLKGRJFQFOQ-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.81
Rot. Bonds11

About (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate

(3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate (PubChem CID 154021080) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate
PubChem CID154021080
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate
SMILESCCCC=CCCCC(CCC)C(=O)OCC1OC(=O)CC1(C)C
InChIInChI=1S/C20H34O4/c1-5-7-8-9-10-11-13-16(12-6-2)19(22)23-15-17-20(3,4)14-18(21)24-17/h8-9,16-17H,5-7,10-15H2,1-4H3
InChIKeyWWTCLKGRJFQFOQ-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate?
The IUPAC name of (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate (CID 154021080) is (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate.
What is the SMILES notation for (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate?
The canonical SMILES for (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate is CCCC=CCCCC(CCC)C(=O)OCC1OC(=O)CC1(C)C.
What is the InChIKey of (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate?
The InChIKey is WWTCLKGRJFQFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-5-7-8-9-10-11-13-16(12-6-2)19(22)23-15-17-20(3,4)14-18(21)24-17/h8-9,16-17H,5-7,10-15H2,1-4H3.
What are the key properties of (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate?
(3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate has a molecular weight of 338.49 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-oxooxolan-2-yl)methyl 2-propyldec-6-enoate is sourced from PubChem (CID 154021080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).