1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol

C16H32O2 — CID 139606105

IUPAC1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol
SMILESC=CCC(C)(C)CC(C)COCC(O)CCCC
InChIInChI=1S/C16H32O2/c1-6-8-9-15(17)13-18-12-14(3)11-16(4,5)10-7-2/h7,14-15,17H,2,6,8-13H2,1,3-5H3
InChIKeyCEDNIXGZSNHOMD-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.18
Rot. Bonds11

About 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol

1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol (PubChem CID 139606105) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol.

Molecular Properties

Compound Name1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol
PubChem CID139606105
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol
SMILESC=CCC(C)(C)CC(C)COCC(O)CCCC
InChIInChI=1S/C16H32O2/c1-6-8-9-15(17)13-18-12-14(3)11-16(4,5)10-7-2/h7,14-15,17H,2,6,8-13H2,1,3-5H3
InChIKeyCEDNIXGZSNHOMD-UHFFFAOYSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol?
The IUPAC name of 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol (CID 139606105) is 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol.
What is the SMILES notation for 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol?
The canonical SMILES for 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol is C=CCC(C)(C)CC(C)COCC(O)CCCC.
What is the InChIKey of 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol?
The InChIKey is CEDNIXGZSNHOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-8-9-15(17)13-18-12-14(3)11-16(4,5)10-7-2/h7,14-15,17H,2,6,8-13H2,1,3-5H3.
What are the key properties of 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol?
1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol has a molecular weight of 256.43 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethylhept-6-enoxy)hexan-2-ol is sourced from PubChem (CID 139606105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).