acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene

C31H50O3 — CID 145122433

IUPACacetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
SMILESC=C(/C=C(/CCCOC)C(=C)C(=C)/C(C)=C\C(=C)C(C)/C=C\C(C)CC)OC.C=CC.CC=O
InChIInChI=1S/C26H40O2.C3H6.C2H4O/c1-11-19(2)14-15-20(3)21(4)17-22(5)24(7)25(8)26(13-12-16-27-9)18-23(6)28-10;1-3-2;1-2-3/h14-15,17-20H,4,6-8,11-13,16H2,1-3,5,9-10H3;3H,1H2,2H3;2H,1H3/b15-14-,22-17-,26-18-;;
InChIKeyLKCQBKVDKMZURS-UBXCYUQWSA-N
MW470.74 g/mol
LogP8.75
Rot. Bonds14

About acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene

acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene (PubChem CID 145122433) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene.

Molecular Properties

Compound Nameacetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
PubChem CID145122433
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Nameacetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
SMILESC=C(/C=C(/CCCOC)C(=C)C(=C)/C(C)=C\C(=C)C(C)/C=C\C(C)CC)OC.C=CC.CC=O
InChIInChI=1S/C26H40O2.C3H6.C2H4O/c1-11-19(2)14-15-20(3)21(4)17-22(5)24(7)25(8)26(13-12-16-27-9)18-23(6)28-10;1-3-2;1-2-3/h14-15,17-20H,4,6-8,11-13,16H2,1-3,5,9-10H3;3H,1H2,2H3;2H,1H3/b15-14-,22-17-,26-18-;;
InChIKeyLKCQBKVDKMZURS-UBXCYUQWSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene with MolForge

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Related Compounds

(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
CID 145122413
ethene;(3Z,7E,11Z)-7-fluoro-2-methoxy-4-(2-methoxyethyl)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
CID 145122387
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal
CID 145122260
N-(2-methoxyethyl)-4-methylhex-2-en-1-amine
CID 115278166
N-[(2S)-1-hydroxybutan-2-yl]-4-methoxybutanamide
CID 104981240
2-methoxyethanol;propan-2-ol;prop-1-ene
CID 87495214
(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene
CID 142585808
[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
CID 145122378
3,6-dimethyloct-4-ene
CID 73165576
6-methoxyhex-1-en-3-ol
CID 105108568

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
The IUPAC name of acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene (CID 145122433) is acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene.
What is the SMILES notation for acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
The canonical SMILES for acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene is C=C(/C=C(/CCCOC)C(=C)C(=C)/C(C)=C\C(=C)C(C)/C=C\C(C)CC)OC.C=CC.CC=O.
What is the InChIKey of acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
The InChIKey is LKCQBKVDKMZURS-UBXCYUQWSA-N. The full InChI is InChI=1S/C26H40O2.C3H6.C2H4O/c1-11-19(2)14-15-20(3)21(4)17-22(5)24(7)25(8)26(13-12-16-27-9)18-23(6)28-10;1-3-2;1-2-3/h14-15,17-20H,4,6-8,11-13,16H2,1-3,5,9-10H3;3H,1H2,2H3;2H,1H3/b15-14-,22-17-,26-18-;;.
What are the key properties of acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene has a molecular weight of 470.74 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene is sourced from PubChem (CID 145122433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).