ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene

C30H53NO2 — CID 144947108

IUPACethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene
SMILESC/C=C\C(C)=C=C/C=N/CC.CC.CC/C=C(/C)OC.CCc1c(C)ccc(C)c1C.CO
InChIInChI=1S/C11H16.C10H15N.C6H12O.C2H6.CH4O/c1-5-11-9(3)7-6-8(2)10(11)4;1-4-7-10(3)8-6-9-11-5-2;1-4-5-6(2)7-3;2*1-2/h6-7H,5H2,1-4H3;4,6-7,9H,5H2,1-3H3;5H,4H2,1-3H3;1-2H3;2H,1H3/b;7-4-,11-9+;6-5-;;
InChIKeyVPWGXHLMMZYVAQ-HXAJHERXSA-N
MW459.76 g/mol
LogP8.51
Rot. Bonds6

About ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene

ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene (PubChem CID 144947108) has the molecular formula C30H53NO2 and a molecular weight of 459.76 g/mol. Its IUPAC name is ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene.

Molecular Properties

Compound Nameethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene
PubChem CID144947108
Molecular FormulaC30H53NO2
Molecular Weight459.76 g/mol
Exact Mass459.41
IUPAC Nameethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene
SMILESC/C=C\C(C)=C=C/C=N/CC.CC.CC/C=C(/C)OC.CCc1c(C)ccc(C)c1C.CO
InChIInChI=1S/C11H16.C10H15N.C6H12O.C2H6.CH4O/c1-5-11-9(3)7-6-8(2)10(11)4;1-4-7-10(3)8-6-9-11-5-2;1-4-5-6(2)7-3;2*1-2/h6-7H,5H2,1-4H3;4,6-7,9H,5H2,1-3H3;5H,4H2,1-3H3;1-2H3;2H,1H3/b;7-4-,11-9+;6-5-;;
InChIKeyVPWGXHLMMZYVAQ-HXAJHERXSA-N
XLogP8.51
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene?
The IUPAC name of ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene (CID 144947108) is ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene.
What is the SMILES notation for ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene?
The canonical SMILES for ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene is C/C=C\C(C)=C=C/C=N/CC.CC.CC/C=C(/C)OC.CCc1c(C)ccc(C)c1C.CO.
What is the InChIKey of ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene?
The InChIKey is VPWGXHLMMZYVAQ-HXAJHERXSA-N. The full InChI is InChI=1S/C11H16.C10H15N.C6H12O.C2H6.CH4O/c1-5-11-9(3)7-6-8(2)10(11)4;1-4-7-10(3)8-6-9-11-5-2;1-4-5-6(2)7-3;2*1-2/h6-7H,5H2,1-4H3;4,6-7,9H,5H2,1-3H3;5H,4H2,1-3H3;1-2H3;2H,1H3/b;7-4-,11-9+;6-5-;;.
What are the key properties of ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene?
ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene has a molecular weight of 459.76 g/mol, XLogP of 8.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-N-ethyl-4-methylhepta-2,3,5-trien-1-imine;2-ethyl-1,3,4-trimethylbenzene;methanol;(Z)-2-methoxypent-2-ene is sourced from PubChem (CID 144947108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).