butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate

C64H122O9 — CID 173289903

IUPACbutane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate
SMILESCC(=O)OCCC(C)CCC=C(C)C.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCCC(C)CC=O.CCCC.CCCC.CCCCOC(C)c1ccccc1.CCOC(C)OCC.CCOC(C)OCC
InChIInChI=1S/C12H22O2.C12H18O.C10H18O.C10H16O.2C6H14O2.2C4H10/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-3-4-10-13-11(2)12-8-6-5-7-9-12;2*1-9(2)5-4-6-10(3)7-8-11;2*1-4-7-6(3)8-5-2;2*1-3-4-2/h6,11H,5,7-9H2,1-4H3;5-9,11H,3-4,10H2,1-2H3;5,8,10H,4,6-7H2,1-3H3;5,7-8H,4,6H2,1-3H3;2*6H,4-5H2,1-3H3;2*3-4H2,1-2H3/b;;;10-7+;;;;
InChIKeyYLGKXJHKTIOSEX-MSRXQQLQSA-N
MW1035.67 g/mol
LogP19.15
Rot. Bonds30

About butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate

butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate (PubChem CID 173289903) has the molecular formula C64H122O9 and a molecular weight of 1035.67 g/mol. Its IUPAC name is butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate.

Molecular Properties

Compound Namebutane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate
PubChem CID173289903
Molecular FormulaC64H122O9
Molecular Weight1035.67 g/mol
Exact Mass1034.91
IUPAC Namebutane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate
SMILESCC(=O)OCCC(C)CCC=C(C)C.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCCC(C)CC=O.CCCC.CCCC.CCCCOC(C)c1ccccc1.CCOC(C)OCC.CCOC(C)OCC
InChIInChI=1S/C12H22O2.C12H18O.C10H18O.C10H16O.2C6H14O2.2C4H10/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-3-4-10-13-11(2)12-8-6-5-7-9-12;2*1-9(2)5-4-6-10(3)7-8-11;2*1-4-7-6(3)8-5-2;2*1-3-4-2/h6,11H,5,7-9H2,1-4H3;5-9,11H,3-4,10H2,1-2H3;5,8,10H,4,6-7H2,1-3H3;5,7-8H,4,6H2,1-3H3;2*6H,4-5H2,1-3H3;2*3-4H2,1-2H3/b;;;10-7+;;;;
InChIKeyYLGKXJHKTIOSEX-MSRXQQLQSA-N
XLogP19.15
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.67
LogP ≤ 519.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate with MolForge

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Related Compounds

butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
CID 173288513
(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate
CID 122453856
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
benzaldehyde;3,7-dimethyloct-6-enal
CID 87489443
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
[(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
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
6-(1-phenylethoxy)hexan-2-one
CID 62030605

Frequently Asked Questions

What is the IUPAC name of butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate?
The IUPAC name of butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate (CID 173289903) is butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate.
What is the SMILES notation for butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate?
The canonical SMILES for butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate is CC(=O)OCCC(C)CCC=C(C)C.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCCC(C)CC=O.CCCC.CCCC.CCCCOC(C)c1ccccc1.CCOC(C)OCC.CCOC(C)OCC.
What is the InChIKey of butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate?
The InChIKey is YLGKXJHKTIOSEX-MSRXQQLQSA-N. The full InChI is InChI=1S/C12H22O2.C12H18O.C10H18O.C10H16O.2C6H14O2.2C4H10/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-3-4-10-13-11(2)12-8-6-5-7-9-12;2*1-9(2)5-4-6-10(3)7-8-11;2*1-4-7-6(3)8-5-2;2*1-3-4-2/h6,11H,5,7-9H2,1-4H3;5-9,11H,3-4,10H2,1-2H3;5,8,10H,4,6-7H2,1-3H3;5,7-8H,4,6H2,1-3H3;2*6H,4-5H2,1-3H3;2*3-4H2,1-2H3/b;;;10-7+;;;;.
What are the key properties of butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate?
butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate has a molecular weight of 1035.67 g/mol, XLogP of 19.15, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate is sourced from PubChem (CID 173289903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).