ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene

C29H50O3 — CID 145122167

IUPACethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene
SMILESC=C(/C=C(/COC)C(=C)OC)C(=C)/C(C)=C\C(=C)C(C)CCC(C)C.C=CC.C=O.CC
InChIInChI=1S/C23H36O2.C3H6.C2H6.CH2O/c1-16(2)11-12-17(3)18(4)13-19(5)21(7)20(6)14-23(15-24-9)22(8)25-10;1-3-2;2*1-2/h13-14,16-17H,4,6-8,11-12,15H2,1-3,5,9-10H3;3H,1H2,2H3;1-2H3;1H2/b19-13-,23-14-;;;
InChIKeyVUKUVKGHIUIHAB-GYPYIJIBSA-N
MW446.72 g/mol
LogP8.44
Rot. Bonds12

About ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene

ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene (PubChem CID 145122167) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene.

Molecular Properties

Compound Nameethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene
PubChem CID145122167
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Nameethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene
SMILESC=C(/C=C(/COC)C(=C)OC)C(=C)/C(C)=C\C(=C)C(C)CCC(C)C.C=CC.C=O.CC
InChIInChI=1S/C23H36O2.C3H6.C2H6.CH2O/c1-16(2)11-12-17(3)18(4)13-19(5)21(7)20(6)14-23(15-24-9)22(8)25-10;1-3-2;2*1-2/h13-14,16-17H,4,6-8,11-12,15H2,1-3,5,9-10H3;3H,1H2,2H3;1-2H3;1H2/b19-13-,23-14-;;;
InChIKeyVUKUVKGHIUIHAB-GYPYIJIBSA-N
XLogP8.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene?
The IUPAC name of ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene (CID 145122167) is ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene.
What is the SMILES notation for ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene?
The canonical SMILES for ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene is C=C(/C=C(/COC)C(=C)OC)C(=C)/C(C)=C\C(=C)C(C)CCC(C)C.C=CC.C=O.CC.
What is the InChIKey of ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene?
The InChIKey is VUKUVKGHIUIHAB-GYPYIJIBSA-N. The full InChI is InChI=1S/C23H36O2.C3H6.C2H6.CH2O/c1-16(2)11-12-17(3)18(4)13-19(5)21(7)20(6)14-23(15-24-9)22(8)25-10;1-3-2;2*1-2/h13-14,16-17H,4,6-8,11-12,15H2,1-3,5,9-10H3;3H,1H2,2H3;1-2H3;1H2/b19-13-,23-14-;;;.
What are the key properties of ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene?
ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene has a molecular weight of 446.72 g/mol, XLogP of 8.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene is sourced from PubChem (CID 145122167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).