(7-hydroxy-3,7-dimethyloctyl) acetate

C12H24O3 — CID 21400551

IUPAC(7-hydroxy-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)CCCC(C)(C)O
InChIInChI=1S/C12H24O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h10,14H,5-9H2,1-4H3
InChIKeyPRKMLYMLHITSBB-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds7

About (7-hydroxy-3,7-dimethyloctyl) acetate

(7-hydroxy-3,7-dimethyloctyl) acetate (PubChem CID 21400551) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (7-hydroxy-3,7-dimethyloctyl) acetate.

Molecular Properties

Compound Name(7-hydroxy-3,7-dimethyloctyl) acetate
PubChem CID21400551
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(7-hydroxy-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)CCCC(C)(C)O
InChIInChI=1S/C12H24O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h10,14H,5-9H2,1-4H3
InChIKeyPRKMLYMLHITSBB-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3,7-dimethyloctyl) acetate?
The IUPAC name of (7-hydroxy-3,7-dimethyloctyl) acetate (CID 21400551) is (7-hydroxy-3,7-dimethyloctyl) acetate.
What is the SMILES notation for (7-hydroxy-3,7-dimethyloctyl) acetate?
The canonical SMILES for (7-hydroxy-3,7-dimethyloctyl) acetate is CC(=O)OCCC(C)CCCC(C)(C)O.
What is the InChIKey of (7-hydroxy-3,7-dimethyloctyl) acetate?
The InChIKey is PRKMLYMLHITSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h10,14H,5-9H2,1-4H3.
What are the key properties of (7-hydroxy-3,7-dimethyloctyl) acetate?
(7-hydroxy-3,7-dimethyloctyl) acetate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3,7-dimethyloctyl) acetate is sourced from PubChem (CID 21400551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).