(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene

C10H15NO — CID 139331983

IUPAC(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene
SMILESC=CCC(C)[C@H](/C=C\C)N=C=O
InChIInChI=1S/C10H15NO/c1-4-6-9(3)10(7-5-2)11-8-12/h4-5,7,9-10H,1,6H2,2-3H3/b7-5-/t9?,10-/m0/s1
InChIKeyQTCOFWVDYADBQD-NTRGLEALSA-N
MW165.24 g/mol
LogP2.48
Rot. Bonds5

About (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene

(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene (PubChem CID 139331983) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene.

Molecular Properties

Compound Name(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene
PubChem CID139331983
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene
SMILESC=CCC(C)[C@H](/C=C\C)N=C=O
InChIInChI=1S/C10H15NO/c1-4-6-9(3)10(7-5-2)11-8-12/h4-5,7,9-10H,1,6H2,2-3H3/b7-5-/t9?,10-/m0/s1
InChIKeyQTCOFWVDYADBQD-NTRGLEALSA-N
XLogP2.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.48
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z)-4-propan-2-ylhepta-1,5-diene
CID 59039580
4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene
CID 141143085
CID 174149816
CID 174149816
5-bromo-4-methylhex-1-ene
CID 78976582
(3R,4S)-2,4-dimethylhept-6-ene-3-sulfonamide
CID 118903407
2-isocyanato-3-methylbutane
CID 53399131
3-isocyanatopent-1-ene
CID 168869784
4-isocyanato-6-prop-2-enyldec-1-ene
CID 175360314
(4E,8E)-7-methyldeca-1,4,8-triene
CID 20695287
4,5,6-trimethyloct-1-ene
CID 91354249
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
3,4-dimethylhept-6-en-2-amine
CID 131966570

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene?
The IUPAC name of (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene (CID 139331983) is (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene.
What is the SMILES notation for (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene?
The canonical SMILES for (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene is C=CCC(C)[C@H](/C=C\C)N=C=O.
What is the InChIKey of (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene?
The InChIKey is QTCOFWVDYADBQD-NTRGLEALSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-6-9(3)10(7-5-2)11-8-12/h4-5,7,9-10H,1,6H2,2-3H3/b7-5-/t9?,10-/m0/s1.
What are the key properties of (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene?
(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene has a molecular weight of 165.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-5-isocyanato-4-methylocta-1,6-diene is sourced from PubChem (CID 139331983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).