2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate

C14H24O4 — CID 90897293

IUPAC2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
SMILESCC1CCC2C(C)(C)C2(C(=O)OCC(O)CO)C1
InChIInChI=1S/C14H24O4/c1-9-4-5-11-13(2,3)14(11,6-9)12(17)18-8-10(16)7-15/h9-11,15-16H,4-8H2,1-3H3
InChIKeyYXRDXNPVNKETMP-UHFFFAOYSA-N
MW256.34 g/mol
LogP1.35
Rot. Bonds4

About 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate

2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 90897293) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
PubChem CID90897293
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
SMILESCC1CCC2C(C)(C)C2(C(=O)OCC(O)CO)C1
InChIInChI=1S/C14H24O4/c1-9-4-5-11-13(2,3)14(11,6-9)12(17)18-8-10(16)7-15/h9-11,15-16H,4-8H2,1-3H3
InChIKeyYXRDXNPVNKETMP-UHFFFAOYSA-N
XLogP1.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate (CID 90897293) is 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate is CC1CCC2C(C)(C)C2(C(=O)OCC(O)CO)C1.
What is the InChIKey of 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is YXRDXNPVNKETMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9-4-5-11-13(2,3)14(11,6-9)12(17)18-8-10(16)7-15/h9-11,15-16H,4-8H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate?
2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 90897293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).