(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate

C17H30O3 — CID 123340640

IUPAC(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate
SMILESCC1CC2COC(COC(=O)C(C)CC(C)(C)C)C2C1
InChIInChI=1S/C17H30O3/c1-11-6-13-9-19-15(14(13)7-11)10-20-16(18)12(2)8-17(3,4)5/h11-15H,6-10H2,1-5H3
InChIKeyJIBCRSRPZVOZKG-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.66
Rot. Bonds4

About (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate

(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate (PubChem CID 123340640) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate
PubChem CID123340640
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate
SMILESCC1CC2COC(COC(=O)C(C)CC(C)(C)C)C2C1
InChIInChI=1S/C17H30O3/c1-11-6-13-9-19-15(14(13)7-11)10-20-16(18)12(2)8-17(3,4)5/h11-15H,6-10H2,1-5H3
InChIKeyJIBCRSRPZVOZKG-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate?
The IUPAC name of (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate (CID 123340640) is (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate.
What is the SMILES notation for (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate?
The canonical SMILES for (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate is CC1CC2COC(COC(=O)C(C)CC(C)(C)C)C2C1.
What is the InChIKey of (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate?
The InChIKey is JIBCRSRPZVOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-11-6-13-9-19-15(14(13)7-11)10-20-16(18)12(2)8-17(3,4)5/h11-15H,6-10H2,1-5H3.
What are the key properties of (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate?
(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate has a molecular weight of 282.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate is sourced from PubChem (CID 123340640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).