(1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene

C17H32O — CID 118398122

IUPAC(1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene
SMILESCCCO/C=C(\C)CC(C)/C(C)=C/CC(C)(C)C
InChIInChI=1S/C17H32O/c1-8-11-18-13-14(2)12-16(4)15(3)9-10-17(5,6)7/h9,13,16H,8,10-12H2,1-7H3/b14-13+,15-9+
InChIKeyFHLBOODLQVEMQK-FYXBLBNSSA-N
MW252.44 g/mol
LogP5.73
Rot. Bonds7

About (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene

(1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene (PubChem CID 118398122) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene.

Molecular Properties

Compound Name(1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene
PubChem CID118398122
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene
SMILESCCCO/C=C(\C)CC(C)/C(C)=C/CC(C)(C)C
InChIInChI=1S/C17H32O/c1-8-11-18-13-14(2)12-16(4)15(3)9-10-17(5,6)7/h9,13,16H,8,10-12H2,1-7H3/b14-13+,15-9+
InChIKeyFHLBOODLQVEMQK-FYXBLBNSSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene?
The IUPAC name of (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene (CID 118398122) is (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene.
What is the SMILES notation for (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene?
The canonical SMILES for (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene is CCCO/C=C(\C)CC(C)/C(C)=C/CC(C)(C)C.
What is the InChIKey of (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene?
The InChIKey is FHLBOODLQVEMQK-FYXBLBNSSA-N. The full InChI is InChI=1S/C17H32O/c1-8-11-18-13-14(2)12-16(4)15(3)9-10-17(5,6)7/h9,13,16H,8,10-12H2,1-7H3/b14-13+,15-9+.
What are the key properties of (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene?
(1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene has a molecular weight of 252.44 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-2,4,5,8,8-pentamethyl-1-propoxynona-1,5-diene is sourced from PubChem (CID 118398122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).