CID 135040833

C12H18O4 — CID 135040833

IUPAC—
SMILESC1COC2(CC[C@@H]3[C@H]2CCC32OCCO2)O1
InChIInChI=1S/C12H18O4/c1-3-11(13-5-6-14-11)10-2-4-12(9(1)10)15-7-8-16-12/h9-10H,1-8H2/t9-,10-/m1/s1
InChIKeyYHZYWDZQOOSUGM-NXEZZACHSA-N
MW226.27 g/mol
LogP1.29
Rot. Bonds

About CID 135040833

CID 135040833 (PubChem CID 135040833) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol.

Molecular Properties

Compound NameCID 135040833
PubChem CID135040833
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name—
SMILESC1COC2(CC[C@@H]3[C@H]2CCC32OCCO2)O1
InChIInChI=1S/C12H18O4/c1-3-11(13-5-6-14-11)10-2-4-12(9(1)10)15-7-8-16-12/h9-10H,1-8H2/t9-,10-/m1/s1
InChIKeyYHZYWDZQOOSUGM-NXEZZACHSA-N
XLogP1.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 135040833?
The IUPAC name of CID 135040833 (CID 135040833) is not available.
What is the SMILES notation for CID 135040833?
The canonical SMILES for CID 135040833 is C1COC2(CC[C@@H]3[C@H]2CCC32OCCO2)O1.
What is the InChIKey of CID 135040833?
The InChIKey is YHZYWDZQOOSUGM-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-11(13-5-6-14-11)10-2-4-12(9(1)10)15-7-8-16-12/h9-10H,1-8H2/t9-,10-/m1/s1.
What are the key properties of CID 135040833?
CID 135040833 has a molecular weight of 226.27 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135040833 is sourced from PubChem (CID 135040833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).