(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal

C21H30O4 — CID 161104698

IUPAC(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal
SMILESC=CC#C/C=C\CCC(OC)OC.C=CC#C/C=C\CCC=O.CO
InChIInChI=1S/C11H16O2.C9H10O.CH4O/c1-4-5-6-7-8-9-10-11(12-2)13-3;1-2-3-4-5-6-7-8-9-10;1-2/h4,7-8,11H,1,9-10H2,2-3H3;2,5-6,9H,1,7-8H2;2H,1H3/b8-7-;6-5-;
InChIKeyUIWVFYAPYYQXJU-FCDXFYGISA-N
MW346.47 g/mol
LogP3.45
Rot. Bonds8

About (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal

(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal (PubChem CID 161104698) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal.

Molecular Properties

Compound Name(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal
PubChem CID161104698
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal
SMILESC=CC#C/C=C\CCC(OC)OC.C=CC#C/C=C\CCC=O.CO
InChIInChI=1S/C11H16O2.C9H10O.CH4O/c1-4-5-6-7-8-9-10-11(12-2)13-3;1-2-3-4-5-6-7-8-9-10;1-2/h4,7-8,11H,1,9-10H2,2-3H3;2,5-6,9H,1,7-8H2;2H,1H3/b8-7-;6-5-;
InChIKeyUIWVFYAPYYQXJU-FCDXFYGISA-N
XLogP3.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal?
The IUPAC name of (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal (CID 161104698) is (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal.
What is the SMILES notation for (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal?
The canonical SMILES for (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal is C=CC#C/C=C\CCC(OC)OC.C=CC#C/C=C\CCC=O.CO.
What is the InChIKey of (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal?
The InChIKey is UIWVFYAPYYQXJU-FCDXFYGISA-N. The full InChI is InChI=1S/C11H16O2.C9H10O.CH4O/c1-4-5-6-7-8-9-10-11(12-2)13-3;1-2-3-4-5-6-7-8-9-10;1-2/h4,7-8,11H,1,9-10H2,2-3H3;2,5-6,9H,1,7-8H2;2H,1H3/b8-7-;6-5-;.
What are the key properties of (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal?
(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal has a molecular weight of 346.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal is sourced from PubChem (CID 161104698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).