ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine

C11H23NO — CID 144980636

IUPACethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine
SMILESC=C/C=C\CC=C.CC.COCN
InChIInChI=1S/C7H10.C2H7NO.C2H6/c1-3-5-7-6-4-2;1-4-2-3;1-2/h3-5,7H,1-2,6H2;2-3H2,1H3;1-2H3/b7-5-;;
InChIKeyXRLOBMIYYMRJAU-MWKZNRQPSA-N
MW185.31 g/mol
LogP2.88
Rot. Bonds4

About ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine

ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine (PubChem CID 144980636) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine.

Molecular Properties

Compound Nameethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine
PubChem CID144980636
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Nameethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine
SMILESC=C/C=C\CC=C.CC.COCN
InChIInChI=1S/C7H10.C2H7NO.C2H6/c1-3-5-7-6-4-2;1-4-2-3;1-2/h3-5,7H,1-2,6H2;2-3H2,1H3;1-2H3/b7-5-;;
InChIKeyXRLOBMIYYMRJAU-MWKZNRQPSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene
CID 157104074
ethane;methane;(3Z,6Z)-octa-1,3,6-triene
CID 144530940
(3E,6E,9E,12E,15E)-octadeca-1,3,6,9,12,15-hexaene
CID 102331083
benzene;ethane;(3Z)-hexa-1,3-diene
CID 145406592
(3Z)-hepta-1,3,6-trien-1-one
CID 134874022
(2E,4E,6E)-nona-2,4,6,8-tetraen-1-amine
CID 101175233
(Z)-but-2-ene;(3E)-hexa-3,5-dien-1-amine
CID 143033225
ethane;(1Z)-1-methoxybuta-1,3-diene
CID 143380385
hexa-1,4-diene
CID 163631115
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene
CID 144520758
N-prop-2-enylpenta-2,4-dien-1-amine
CID 54219064
benzene;(3E)-hexa-1,3-diene
CID 173449950

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine?
The IUPAC name of ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine (CID 144980636) is ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine.
What is the SMILES notation for ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine?
The canonical SMILES for ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine is C=C/C=C\CC=C.CC.COCN.
What is the InChIKey of ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine?
The InChIKey is XRLOBMIYYMRJAU-MWKZNRQPSA-N. The full InChI is InChI=1S/C7H10.C2H7NO.C2H6/c1-3-5-7-6-4-2;1-4-2-3;1-2/h3-5,7H,1-2,6H2;2-3H2,1H3;1-2H3/b7-5-;;.
What are the key properties of ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine?
ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine has a molecular weight of 185.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine is sourced from PubChem (CID 144980636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).