(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate

C19H30O3 — CID 10757063

IUPAC(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate
SMILESCCCCCCC(=O)OC1CC2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C19H30O3/c1-4-5-6-7-11-17(20)22-16-13-19(3)12-9-8-10-15(19)14(2)18(16)21/h16H,4-13H2,1-3H3
InChIKeyVDFLAFCXXFHBFB-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.74
Rot. Bonds6

About (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate

(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate (PubChem CID 10757063) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate.

Molecular Properties

Compound Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate
PubChem CID10757063
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate
SMILESCCCCCCC(=O)OC1CC2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C19H30O3/c1-4-5-6-7-11-17(20)22-16-13-19(3)12-9-8-10-15(19)14(2)18(16)21/h16H,4-13H2,1-3H3
InChIKeyVDFLAFCXXFHBFB-UHFFFAOYSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate?
The IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate (CID 10757063) is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate.
What is the SMILES notation for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate?
The canonical SMILES for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate is CCCCCCC(=O)OC1CC2(C)CCCCC2=C(C)C1=O.
What is the InChIKey of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate?
The InChIKey is VDFLAFCXXFHBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-5-6-7-11-17(20)22-16-13-19(3)12-9-8-10-15(19)14(2)18(16)21/h16H,4-13H2,1-3H3.
What are the key properties of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate?
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate has a molecular weight of 306.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) heptanoate is sourced from PubChem (CID 10757063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).