acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene

C22H38O3 — CID 174957070

IUPACacetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
SMILESC=CC(C)(CCC=C(C)C)OC(C)(C=C)CCC=C(C)C.CC(=O)O
InChIInChI=1S/C20H34O.C2H4O2/c1-9-19(7,15-11-13-17(3)4)21-20(8,10-2)16-12-14-18(5)6;1-2(3)4/h9-10,13-14H,1-2,11-12,15-16H2,3-8H3;1H3,(H,3,4)
InChIKeyNEUYFPDLGIFLAK-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.48
Rot. Bonds10

About acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene

acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene (PubChem CID 174957070) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene.

Molecular Properties

Compound Nameacetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
PubChem CID174957070
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Nameacetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
SMILESC=CC(C)(CCC=C(C)C)OC(C)(C=C)CCC=C(C)C.CC(=O)O
InChIInChI=1S/C20H34O.C2H4O2/c1-9-19(7,15-11-13-17(3)4)21-20(8,10-2)16-12-14-18(5)6;1-2(3)4/h9-10,13-14H,1-2,11-12,15-16H2,3-8H3;1H3,(H,3,4)
InChIKeyNEUYFPDLGIFLAK-UHFFFAOYSA-N
XLogP6.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene with MolForge

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Related Compounds

3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
CID 71378030
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407
3-(2-ethoxyethoxy)-3,7-dimethylocta-1,6-diene
CID 57288719
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
(2E)-1-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 87863906
3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate
CID 87885017

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene?
The IUPAC name of acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene (CID 174957070) is acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene.
What is the SMILES notation for acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene?
The canonical SMILES for acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene is C=CC(C)(CCC=C(C)C)OC(C)(C=C)CCC=C(C)C.CC(=O)O.
What is the InChIKey of acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene?
The InChIKey is NEUYFPDLGIFLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O.C2H4O2/c1-9-19(7,15-11-13-17(3)4)21-20(8,10-2)16-12-14-18(5)6;1-2(3)4/h9-10,13-14H,1-2,11-12,15-16H2,3-8H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene?
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene has a molecular weight of 350.54 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene is sourced from PubChem (CID 174957070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).