2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid

C15H24O4 — CID 10015864

IUPAC2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid
SMILESCCCC[C@@]12C[C@@H]1C[C@H](CC(=O)O)[C@H](OC(C)=O)C2
InChIInChI=1S/C15H24O4/c1-3-4-5-15-8-12(15)6-11(7-14(17)18)13(9-15)19-10(2)16/h11-13H,3-9H2,1-2H3,(H,17,18)/t11-,12+,13-,15+/m1/s1
InChIKeyGRWFXMSLNVLNGJ-COMQUAJESA-N
MW268.35 g/mol
LogP3.00
Rot. Bonds6

About 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid

2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid (PubChem CID 10015864) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid
PubChem CID10015864
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid
SMILESCCCC[C@@]12C[C@@H]1C[C@H](CC(=O)O)[C@H](OC(C)=O)C2
InChIInChI=1S/C15H24O4/c1-3-4-5-15-8-12(15)6-11(7-14(17)18)13(9-15)19-10(2)16/h11-13H,3-9H2,1-2H3,(H,17,18)/t11-,12+,13-,15+/m1/s1
InChIKeyGRWFXMSLNVLNGJ-COMQUAJESA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid?
The IUPAC name of 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid (CID 10015864) is 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid?
The canonical SMILES for 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid is CCCC[C@@]12C[C@@H]1C[C@H](CC(=O)O)[C@H](OC(C)=O)C2.
What is the InChIKey of 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid?
The InChIKey is GRWFXMSLNVLNGJ-COMQUAJESA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-15-8-12(15)6-11(7-14(17)18)13(9-15)19-10(2)16/h11-13H,3-9H2,1-2H3,(H,17,18)/t11-,12+,13-,15+/m1/s1.
What are the key properties of 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid?
2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid has a molecular weight of 268.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4R,6S)-4-acetyloxy-6-butyl-3-bicyclo[4.1.0]heptanyl]acetic acid is sourced from PubChem (CID 10015864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).