(2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene

C12H21N — CID 163243762

IUPAC(2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene
SMILESC=CC.[H]/N=C/C=C(\C)CC/C=C/C
InChIInChI=1S/C9H15N.C3H6/c1-3-4-5-6-9(2)7-8-10;1-3-2/h3-4,7-8,10H,5-6H2,1-2H3;3H,1H2,2H3/b4-3+,9-7+,10-8+;
InChIKeyCKCGJRFADYMTTJ-DWPASODKSA-N
MW179.31 g/mol
LogP4.13
Rot. Bonds4

About (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene

(2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene (PubChem CID 163243762) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene.

Molecular Properties

Compound Name(2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene
PubChem CID163243762
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene
SMILESC=CC.[H]/N=C/C=C(\C)CC/C=C/C
InChIInChI=1S/C9H15N.C3H6/c1-3-4-5-6-9(2)7-8-10;1-3-2/h3-4,7-8,10H,5-6H2,1-2H3;3H,1H2,2H3/b4-3+,9-7+,10-8+;
InChIKeyCKCGJRFADYMTTJ-DWPASODKSA-N
XLogP4.13
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2Z,6E,10E,14E,18E,22Z)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene
CID 102073218
octa-2,6-dien-1-imine
CID 172654188
3-methylocta-2,6-dien-1-ol
CID 57183202
6,11-dimethyltrideca-2,6,10-triene
CID 139931040
3-methyldodeca-2,6,10-trien-1-ol
CID 57126192
1-iminohept-5-en-2-one
CID 123560377
(2Z,4Z)-3-ethenylhexa-2,4-dien-1-imine
CID 122644792
ethane;(5E)-2-methylhepta-1,5-diene
CID 143084582
3-prop-1-en-2-ylhexa-2,4-dien-1-imine
CID 123815278
(5Z)-hepta-1,5-dien-2-ol
CID 89297619
(2Z)-3-ethenyl-4-methylpenta-2,4-dien-1-imine;propane
CID 143747479
(3Z,7E)-4-ethenylnona-1,3,7-triene
CID 144915072

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene?
The IUPAC name of (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene (CID 163243762) is (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene.
What is the SMILES notation for (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene?
The canonical SMILES for (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene is C=CC.[H]/N=C/C=C(\C)CC/C=C/C.
What is the InChIKey of (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene?
The InChIKey is CKCGJRFADYMTTJ-DWPASODKSA-N. The full InChI is InChI=1S/C9H15N.C3H6/c1-3-4-5-6-9(2)7-8-10;1-3-2/h3-4,7-8,10H,5-6H2,1-2H3;3H,1H2,2H3/b4-3+,9-7+,10-8+;.
What are the key properties of (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene?
(2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene has a molecular weight of 179.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3-methylocta-2,6-dien-1-imine;prop-1-ene is sourced from PubChem (CID 163243762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).