4-ethyl-3-methylnona-1,4,5-trien-3-ol

C12H20O — CID 134995394

IUPAC4-ethyl-3-methylnona-1,4,5-trien-3-ol
SMILESC=CC(C)(O)C(=C=CCCC)CC
InChIInChI=1S/C12H20O/c1-5-8-9-10-11(6-2)12(4,13)7-3/h7,9,13H,3,5-6,8H2,1-2,4H3
InChIKeyRXDWOZAGQXICQT-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.21
Rot. Bonds5

About 4-ethyl-3-methylnona-1,4,5-trien-3-ol

4-ethyl-3-methylnona-1,4,5-trien-3-ol (PubChem CID 134995394) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-ethyl-3-methylnona-1,4,5-trien-3-ol.

Molecular Properties

Compound Name4-ethyl-3-methylnona-1,4,5-trien-3-ol
PubChem CID134995394
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-ethyl-3-methylnona-1,4,5-trien-3-ol
SMILESC=CC(C)(O)C(=C=CCCC)CC
InChIInChI=1S/C12H20O/c1-5-8-9-10-11(6-2)12(4,13)7-3/h7,9,13H,3,5-6,8H2,1-2,4H3
InChIKeyRXDWOZAGQXICQT-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-ethyl-3-methylnona-1,4,5-trien-3-ol?
The IUPAC name of 4-ethyl-3-methylnona-1,4,5-trien-3-ol (CID 134995394) is 4-ethyl-3-methylnona-1,4,5-trien-3-ol.
What is the SMILES notation for 4-ethyl-3-methylnona-1,4,5-trien-3-ol?
The canonical SMILES for 4-ethyl-3-methylnona-1,4,5-trien-3-ol is C=CC(C)(O)C(=C=CCCC)CC.
What is the InChIKey of 4-ethyl-3-methylnona-1,4,5-trien-3-ol?
The InChIKey is RXDWOZAGQXICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-8-9-10-11(6-2)12(4,13)7-3/h7,9,13H,3,5-6,8H2,1-2,4H3.
What are the key properties of 4-ethyl-3-methylnona-1,4,5-trien-3-ol?
4-ethyl-3-methylnona-1,4,5-trien-3-ol has a molecular weight of 180.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylnona-1,4,5-trien-3-ol is sourced from PubChem (CID 134995394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).