acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene

C20H42O2 — CID 142062098

IUPACacetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene
SMILESC=C/C=C(OC)\C(C)=C/C.C=CC.CC.CC.CC.CC=O
InChIInChI=1S/C9H14O.C3H6.C2H4O.3C2H6/c1-5-7-9(10-4)8(3)6-2;1-3-2;1-2-3;3*1-2/h5-7H,1H2,2-4H3;3H,1H2,2H3;2H,1H3;3*1-2H3/b8-6-,9-7+;;;;;
InChIKeyOVKKNDQTFAYNKL-HKCBDYTRSA-N
MW314.55 g/mol
LogP7.14
Rot. Bonds3

About acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene

acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene (PubChem CID 142062098) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene.

Molecular Properties

Compound Nameacetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene
PubChem CID142062098
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Nameacetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene
SMILESC=C/C=C(OC)\C(C)=C/C.C=CC.CC.CC.CC.CC=O
InChIInChI=1S/C9H14O.C3H6.C2H4O.3C2H6/c1-5-7-9(10-4)8(3)6-2;1-3-2;1-2-3;3*1-2/h5-7H,1H2,2-4H3;3H,1H2,2H3;2H,1H3;3*1-2H3/b8-6-,9-7+;;;;;
InChIKeyOVKKNDQTFAYNKL-HKCBDYTRSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal
CID 87802317
(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal
CID 87984576
(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal
CID 88558378
(1Z,3Z,5Z)-5-ethyl-1,2-dimethoxyhepta-1,3,5-triene
CID 89009982
(3Z,5E)-5-methoxyhepta-3,5-dienal
CID 89129591
(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal
CID 89364840
2-(1-Methoxyprop-2-enylidene)hexa-3,5-dienal
CID 90757380
3-Methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal
CID 90915422
5-Methoxy-2-methylidenehexa-3,5-dienal
CID 90916974
(1E,3Z,6Z,10Z,12Z,14Z,16Z,18Z)-2,5,8-trioxabicyclo[9.9.0]icosa-1(20),3,6,10,12,14,16,18-octaene
CID 117876263
5-Methoxynona-3,5-dienal
CID 123159733

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene?
The IUPAC name of acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene (CID 142062098) is acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene.
What is the SMILES notation for acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene?
The canonical SMILES for acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene is C=C/C=C(OC)\C(C)=C/C.C=CC.CC.CC.CC.CC=O.
What is the InChIKey of acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene?
The InChIKey is OVKKNDQTFAYNKL-HKCBDYTRSA-N. The full InChI is InChI=1S/C9H14O.C3H6.C2H4O.3C2H6/c1-5-7-9(10-4)8(3)6-2;1-3-2;1-2-3;3*1-2/h5-7H,1H2,2-4H3;3H,1H2,2H3;2H,1H3;3*1-2H3/b8-6-,9-7+;;;;;.
What are the key properties of acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene?
acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene has a molecular weight of 314.55 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene is sourced from PubChem (CID 142062098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).