6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene

C19H34O — CID 123438047

IUPAC6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
SMILESC=CC(=CC(C)=C(C)OC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O/c1-11-16(12-14(2)15(3)20-10)17(19(7,8)9)13-18(4,5)6/h11-12,17H,1,13H2,2-10H3
InChIKeyNWPUYIBFYSNMTO-UHFFFAOYSA-N
MW278.48 g/mol
LogP6.14
Rot. Bonds5

About 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene

6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene (PubChem CID 123438047) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene.

Molecular Properties

Compound Name6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
PubChem CID123438047
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
SMILESC=CC(=CC(C)=C(C)OC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O/c1-11-16(12-14(2)15(3)20-10)17(19(7,8)9)13-18(4,5)6/h11-12,17H,1,13H2,2-10H3
InChIKeyNWPUYIBFYSNMTO-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate
CID 170127921
2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide
CID 130437627
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
N-[(2Z,4E)-5-methoxy-4-methylhexa-2,4-dien-2-yl]methanimine
CID 166874510
(5Z,7E)-5-ethyl-8-methoxy-7-methylnona-3,5,7-trien-2-ol
CID 139497248
(2E,4Z)-3-methyl-5-propan-2-yl-N-prop-1-en-2-ylhepta-2,4,6-trien-2-amine
CID 155109514
(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid
CID 165404947
2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 145419012
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
N-(2-hydroxy-4,4-dimethylpentyl)prop-2-enamide
CID 107151804
5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine
CID 155215271

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
The IUPAC name of 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene (CID 123438047) is 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene.
What is the SMILES notation for 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
The canonical SMILES for 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene is C=CC(=CC(C)=C(C)OC)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
The InChIKey is NWPUYIBFYSNMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-11-16(12-14(2)15(3)20-10)17(19(7,8)9)13-18(4,5)6/h11-12,17H,1,13H2,2-10H3.
What are the key properties of 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene has a molecular weight of 278.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene is sourced from PubChem (CID 123438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).