3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid

C19H28O4 — CID 143394764

IUPAC3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid
SMILESCC(=O)OC(CCCCC1CC=CC2=CCCCC21)CC(=O)O
InChIInChI=1S/C19H28O4/c1-14(20)23-17(13-19(21)22)11-4-2-7-15-9-6-10-16-8-3-5-12-18(15)16/h6,8,10,15,17-18H,2-5,7,9,11-13H2,1H3,(H,21,22)
InChIKeyRSLKTVCGRIHTNO-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.26
Rot. Bonds8

About 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid

3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid (PubChem CID 143394764) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid.

Molecular Properties

Compound Name3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid
PubChem CID143394764
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid
SMILESCC(=O)OC(CCCCC1CC=CC2=CCCCC21)CC(=O)O
InChIInChI=1S/C19H28O4/c1-14(20)23-17(13-19(21)22)11-4-2-7-15-9-6-10-16-8-3-5-12-18(15)16/h6,8,10,15,17-18H,2-5,7,9,11-13H2,1H3,(H,21,22)
InChIKeyRSLKTVCGRIHTNO-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid?
The IUPAC name of 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid (CID 143394764) is 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid.
What is the SMILES notation for 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid?
The canonical SMILES for 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid is CC(=O)OC(CCCCC1CC=CC2=CCCCC21)CC(=O)O.
What is the InChIKey of 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid?
The InChIKey is RSLKTVCGRIHTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-14(20)23-17(13-19(21)22)11-4-2-7-15-9-6-10-16-8-3-5-12-18(15)16/h6,8,10,15,17-18H,2-5,7,9,11-13H2,1H3,(H,21,22).
What are the key properties of 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid?
3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid is sourced from PubChem (CID 143394764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).