4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine

C13H17N — CID 90872206

IUPAC4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine
SMILES[H]/N=C/C(=C)C=C(C)C(C)CC=CC#C
InChIInChI=1S/C13H17N/c1-5-6-7-8-12(3)13(4)9-11(2)10-14/h1,6-7,9-10,12,14H,2,8H2,3-4H3/b7-6?,13-9?,14-10+
InChIKeyXDSAHISWYMKRNE-GCLVMXRMSA-N
MW187.29 g/mol
LogP3.35
Rot. Bonds5

About 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine

4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine (PubChem CID 90872206) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine.

Molecular Properties

Compound Name4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine
PubChem CID90872206
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine
SMILES[H]/N=C/C(=C)C=C(C)C(C)CC=CC#C
InChIInChI=1S/C13H17N/c1-5-6-7-8-12(3)13(4)9-11(2)10-14/h1,6-7,9-10,12,14H,2,8H2,3-4H3/b7-6?,13-9?,14-10+
InChIKeyXDSAHISWYMKRNE-GCLVMXRMSA-N
XLogP3.35
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-3,6-dimethyl-2,4-bis(prop-1-en-2-yl)hepta-2,4,6-trien-1-imine
CID 88881826
[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
CID 89090370
(2Z,4Z)-2-propylhexa-2,4-dien-1-imine
CID 89697916
(2Z)-5-methyl-2-(2-methylbutan-2-yl)hexa-2,4-dien-1-imine
CID 89697920
(Z)-3-(2-methylcyclohexa-2,4-dien-1-yl)prop-2-en-1-imine
CID 89703075
(2Z)-5-methyl-2-propylhexa-2,4-dien-1-imine
CID 89752537
(2Z)-5-methyl-2-(2-methylpropyl)hexa-2,4-dien-1-imine
CID 89771741
(2Z,4Z)-2,4-dimethyl-3-propan-2-ylhexa-2,4-dien-1-imine
CID 89892212
4-(7-Methylcyclohepta-2,4-dien-1-yl)-2-methylidenepent-3-en-1-imine
CID 91151318
4-Cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine
CID 91615402
(Z)-2-methyl-3-(2-methylcyclohexa-2,4-dien-1-yl)prop-2-en-1-imine
CID 117913348
(2E,4E)-3-(2-methylpropyl)hexa-2,4-dien-1-imine
CID 118396517

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine?
The IUPAC name of 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine (CID 90872206) is 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine.
What is the SMILES notation for 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine?
The canonical SMILES for 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine is [H]/N=C/C(=C)C=C(C)C(C)CC=CC#C.
What is the InChIKey of 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine?
The InChIKey is XDSAHISWYMKRNE-GCLVMXRMSA-N. The full InChI is InChI=1S/C13H17N/c1-5-6-7-8-12(3)13(4)9-11(2)10-14/h1,6-7,9-10,12,14H,2,8H2,3-4H3/b7-6?,13-9?,14-10+.
What are the key properties of 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine?
4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine has a molecular weight of 187.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-methylidenedeca-3,7-dien-9-yn-1-imine is sourced from PubChem (CID 90872206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).