2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol

C18H30O2 — CID 114865145

IUPAC2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)c1ccccc1OC(C)C
InChIInChI=1S/C18H30O2/c1-13(2)11-18(19,12-14(3)4)16-9-7-8-10-17(16)20-15(5)6/h7-10,13-15,19H,11-12H2,1-6H3
InChIKeyPQAHHSTWZQUBIT-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.75
Rot. Bonds7

About 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol

2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol (PubChem CID 114865145) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol
PubChem CID114865145
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)c1ccccc1OC(C)C
InChIInChI=1S/C18H30O2/c1-13(2)11-18(19,12-14(3)4)16-9-7-8-10-17(16)20-15(5)6/h7-10,13-15,19H,11-12H2,1-6H3
InChIKeyPQAHHSTWZQUBIT-UHFFFAOYSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol?
The IUPAC name of 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol (CID 114865145) is 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol.
What is the SMILES notation for 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol?
The canonical SMILES for 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol is CC(C)CC(O)(CC(C)C)c1ccccc1OC(C)C.
What is the InChIKey of 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol?
The InChIKey is PQAHHSTWZQUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(2)11-18(19,12-14(3)4)16-9-7-8-10-17(16)20-15(5)6/h7-10,13-15,19H,11-12H2,1-6H3.
What are the key properties of 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol?
2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol has a molecular weight of 278.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol is sourced from PubChem (CID 114865145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).