4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol

C15H30O2 — CID 115789633

IUPAC4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol
SMILESCC(CC(O)CC1CCOCC1)CC(C)(C)C
InChIInChI=1S/C15H30O2/c1-12(11-15(2,3)4)9-14(16)10-13-5-7-17-8-6-13/h12-14,16H,5-11H2,1-4H3
InChIKeyGKDKXWQFYRFJDN-UHFFFAOYSA-N
MW242.40 g/mol
LogP3.63
Rot. Bonds5

About 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol

4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol (PubChem CID 115789633) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol.

Molecular Properties

Compound Name4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol
PubChem CID115789633
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol
SMILESCC(CC(O)CC1CCOCC1)CC(C)(C)C
InChIInChI=1S/C15H30O2/c1-12(11-15(2,3)4)9-14(16)10-13-5-7-17-8-6-13/h12-14,16H,5-11H2,1-4H3
InChIKeyGKDKXWQFYRFJDN-UHFFFAOYSA-N
XLogP3.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol?
The IUPAC name of 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol (CID 115789633) is 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol.
What is the SMILES notation for 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol?
The canonical SMILES for 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol is CC(CC(O)CC1CCOCC1)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol?
The InChIKey is GKDKXWQFYRFJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-12(11-15(2,3)4)9-14(16)10-13-5-7-17-8-6-13/h12-14,16H,5-11H2,1-4H3.
What are the key properties of 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol?
4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol has a molecular weight of 242.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-(oxan-4-yl)heptan-2-ol is sourced from PubChem (CID 115789633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).