1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane

C16H25NO — CID 57381957

IUPAC1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
SMILESC/C(=C\C=C\C(C)C)C1CCC(C)(N=C=O)CC1
InChIInChI=1S/C16H25NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+
InChIKeyMDXFRDVTFGYTHH-AVJLEEFCSA-N
MW247.38 g/mol
LogP4.43
Rot. Bonds4

About 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane

1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane (PubChem CID 57381957) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane.

Molecular Properties

Compound Name1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
PubChem CID57381957
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
SMILESC/C(=C\C=C\C(C)C)C1CCC(C)(N=C=O)CC1
InChIInChI=1S/C16H25NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+
InChIKeyMDXFRDVTFGYTHH-AVJLEEFCSA-N
XLogP4.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Isocyanotheonellin
CID 11368241
Theonellin isothiocyanate
CID 13579867
1-Isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane
CID 73184989
N-[1-methyl-4-(7-methylocta-2,4-dien-2-yl)cyclohexyl]methanimine
CID 162966383
1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
CID 10911409
3-Isocyanobisabolane-8,10-diene [C16H25N]
CID 101602476
1-Isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane
CID 14419362
5-(2-Isocyanatopropan-2-yl)-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 22967207
1-(2-Isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene
CID 141470566
1,6-Bis(hept-1-enyl)-3-(9-isocyanatononyl)cyclohexene
CID 150472245
2,3-Bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene
CID 174758208
N-[1-methyl-4-[(2E,4E)-7-methylocta-2,4-dien-2-yl]cyclohexyl]methanimine
CID 15173162

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
The IUPAC name of 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane (CID 57381957) is 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane.
What is the SMILES notation for 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
The canonical SMILES for 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane is C/C(=C\C=C\C(C)C)C1CCC(C)(N=C=O)CC1.
What is the InChIKey of 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
The InChIKey is MDXFRDVTFGYTHH-AVJLEEFCSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+.
What are the key properties of 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane has a molecular weight of 247.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane is sourced from PubChem (CID 57381957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).