aniline;3,7-dimethyloct-6-enyl formate

C17H27NO2 — CID 174848880

IUPACaniline;3,7-dimethyloct-6-enyl formate
SMILESCC(C)=CCCC(C)CCOC=O.Nc1ccccc1
InChIInChI=1S/C11H20O2.C6H7N/c1-10(2)5-4-6-11(3)7-8-13-9-12;7-6-4-2-1-3-5-6/h5,9,11H,4,6-8H2,1-3H3;1-5H,7H2
InChIKeyZLVMMXZDWLESSN-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.20
Rot. Bonds7

About aniline;3,7-dimethyloct-6-enyl formate

aniline;3,7-dimethyloct-6-enyl formate (PubChem CID 174848880) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is aniline;3,7-dimethyloct-6-enyl formate.

Molecular Properties

Compound Nameaniline;3,7-dimethyloct-6-enyl formate
PubChem CID174848880
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameaniline;3,7-dimethyloct-6-enyl formate
SMILESCC(C)=CCCC(C)CCOC=O.Nc1ccccc1
InChIInChI=1S/C11H20O2.C6H7N/c1-10(2)5-4-6-11(3)7-8-13-9-12;7-6-4-2-1-3-5-6/h5,9,11H,4,6-8H2,1-3H3;1-5H,7H2
InChIKeyZLVMMXZDWLESSN-UHFFFAOYSA-N
XLogP4.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
(5-formyloxy-3-methylpentyl) formate
CID 91318391
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
CID 142486298
benzaldehyde;3,7-dimethyloct-6-enal
CID 87489443
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155

Frequently Asked Questions

What is the IUPAC name of aniline;3,7-dimethyloct-6-enyl formate?
The IUPAC name of aniline;3,7-dimethyloct-6-enyl formate (CID 174848880) is aniline;3,7-dimethyloct-6-enyl formate.
What is the SMILES notation for aniline;3,7-dimethyloct-6-enyl formate?
The canonical SMILES for aniline;3,7-dimethyloct-6-enyl formate is CC(C)=CCCC(C)CCOC=O.Nc1ccccc1.
What is the InChIKey of aniline;3,7-dimethyloct-6-enyl formate?
The InChIKey is ZLVMMXZDWLESSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C6H7N/c1-10(2)5-4-6-11(3)7-8-13-9-12;7-6-4-2-1-3-5-6/h5,9,11H,4,6-8H2,1-3H3;1-5H,7H2.
What are the key properties of aniline;3,7-dimethyloct-6-enyl formate?
aniline;3,7-dimethyloct-6-enyl formate has a molecular weight of 277.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3,7-dimethyloct-6-enyl formate is sourced from PubChem (CID 174848880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).